(2S)-4-(butan-2-yl)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 210913
• 分子式: C30H37N3O4
• 平均质量: 503.63248
• 单一同位素质量: 503.27840668
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C(CC)C)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C(CC)C
• InChI: InChI=1S/C30H37N3O4/c1-6-15-37-24-14-13-20(16-25(24)36-8-3)22-17-33-26(34)18-32(19(4)7-2)29(35)30(33,5)28-27(22)21-11-9-10-12-23(21)31-28/h9-14,16,19,22,31H,6-8,15,17-18H2,1-5H3/t19?,22?,30-/m0/s1
• InChIKey: HBUXZWLCRAOQDJ-AQHUEYBPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(butan-2-yl)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(sec-butyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164266823
• PubChem CID: 16403553

理论计算性质

• Acid pKa: 14.90226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3801107
• LogD (pH = 7.4): 4.3801103
• Log P: 4.3801107
• 摩尔折射率: 143.9508 cm^3
• 极化性: 56.895874 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds