(8S)-6-cyclohexyl-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: 195247
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCCC1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(C2CCCCC2)C(=O)[C@H]2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N3O2/c30-23-16-28(18-11-5-2-6-12-18)26(31)22-15-20-19-13-7-8-14-21(19)27-24(20)25(29(22)23)17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18,22,25,27H,2,5-6,11-12,15-16H2/t22-,25?/m0/s1
• InChIKey: DEVOCLKBRSORMC-XADRRFQNSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-cyclohexyl-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-cyclohexyl-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: 164251157
• PubChem CID: 16398535

理论计算性质

• Acid pKa: 15.169936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8153775
• LogD (pH = 7.4): 3.8153775
• Log P: 3.8153775
• 摩尔折射率: 119.3289 cm^3
• 极化性: 47.463432 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

• 简要说明: 2 Isomers
• 分类: Rare Derivatives of Natural Compounds