(11S)-N-benzyl-6,7-dimethoxy-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase编号: 212408
• 分子式: C28H25N3O4
• 平均质量: 467.5158
• 单一同位素质量: 467.1845063
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCc2ccccc2)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2c2[nH]c3c(c2C[C@H]1C(=O)NCc1ccccc1)cccc3
• InChI: InChI=1S/C28H25N3O4/c1-34-22-13-12-18-23(26(22)35-2)28(33)31-21(27(32)29-15-16-8-4-3-5-9-16)14-19-17-10-6-7-11-20(17)30-24(19)25(18)31/h3-13,21,25,30H,14-15H2,1-2H3,(H,29,32)/t21-,25?/m0/s1
• InChIKey: ZCRQBSQAXIRJML-BWDMCYIDSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-benzyl-6,7-dimethoxy-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC传统名: (11S)-N-benzyl-6,7-dimethoxy-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

登记号

• PubChem SID: 164268318
• PubChem CID: 16404441

理论计算性质

• Acid pKa: 14.041733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.381161
• LogD (pH = 7.4): 3.381161
• Log P: 3.381161
• 摩尔折射率: 132.1286 cm^3
• 极化性: 51.534153 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds