methyl 3-[20-(3-methoxy-3-oxopropyl)-10,15-bis(1-methoxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoate

• ChemBase编号: 180835
• 分子式: C38H46N4O6
• 平均质量: 654.79504
• 单一同位素质量: 654.34173521
• SMILES: C\1/2=C\c3c(c(c([nH]3)/C=C/3\N=C(C(=C3C)CCC(=O)OC)/C=c/3\[nH]/c(=C\C(=N1)C(=C2C)C(OC)C)/c(c3CCC(=O)OC)C)C)C(OC)C
• Canonical SMILES: COC(=O)CCC1=C(C)/C/2=C/c3[nH]c(c(c3C)C(OC)C)/C=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(CCC(=O)OC)c4C)C(=C3C)C(OC)C
• InChI: InChI=1S/C38H46N4O6/c1-19-25(11-13-35(43)47-9)31-18-32-26(12-14-36(44)48-10)20(2)28(40-32)16-33-38(24(6)46-8)22(4)30(42-33)17-34-37(23(5)45-7)21(3)29(41-34)15-27(19)39-31/h15-18,23-24,40-41H,11-14H2,1-10H3/b27-15-,28-16-,29-15-,30-17-,31-18-,32-18-,33-16-,34-17-
• InChIKey: CUTDADSGRZYNSN-OPYFMCDVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[20-(3-methoxy-3-oxopropyl)-10,15-bis(1-methoxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoate
• IUPAC传统名: methyl 3-[20-(3-methoxy-3-oxopropyl)-10,15-bis(1-methoxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoate

登记号

• PubChem SID: 164236745
• PubChem CID: 636211

理论计算性质

• Acid pKa: 15.216536
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 7.6502104
• LogD (pH = 7.4): 7.725876
• Log P: 7.72689
• 摩尔折射率: 185.9486 cm^3
• 极化性: 76.603775 Å^3
• 极化表面积: 128.42 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds