(8S)-6-(4-methylcyclohexyl)-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 205410
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCC(CC1)C)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: CC1CCC(CC1)N1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H29N3O2/c1-17-11-13-19(14-12-17)29-16-24(31)30-23(27(29)32)15-21-20-9-5-6-10-22(20)28-25(21)26(30)18-7-3-2-4-8-18/h2-10,17,19,23,26,28H,11-16H2,1H3/t17?,19?,23-,26?/m0/s1
• InChIKey: JHDQKLRJRXEJRB-PJWPZZJXSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(4-methylcyclohexyl)-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-(4-methylcyclohexyl)-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164261320
• PubChem CID: 16401366

理论计算性质

• Acid pKa: 15.169936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1023965
• LogD (pH = 7.4): 4.1023965
• Log P: 4.1023965
• 摩尔折射率: 123.8775 cm^3
• 极化性: 49.308495 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds