(8S)-4,4-dimethyl-8-(pyridin-3-yl)-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),2(7),10,12,14,16-hexaen-6-one

• ChemBase编号: 181102
• 分子式: C24H22N2O
• 平均质量: 354.44428
• 单一同位素质量: 354.17321333
• SMILES: C12=C(c3c(N[C@H]1c1cnccc1)ccc1c3cccc1)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1[C@@H](Nc1c2c2ccccc2cc1)c1cccnc1
• InChI: InChI=1S/C24H22N2O/c1-24(2)12-18-21-17-8-4-3-6-15(17)9-10-19(21)26-23(22(18)20(27)13-24)16-7-5-11-25-14-16/h3-11,14,23,26H,12-13H2,1-2H3/t23-/m0/s1
• InChIKey: RUPSCDQINUIPCI-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-4,4-dimethyl-8-(pyridin-3-yl)-9-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2(7),10,12,14,16-hexaen-6-one
• IUPAC传统名: (8S)-4,4-dimethyl-8-(pyridin-3-yl)-9-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2(7),10,12,14,16-hexaen-6-one

登记号

• PubChem SID: 164237012
• PubChem CID: 1067791

理论计算性质

• Acid pKa: 16.125473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1868873
• LogD (pH = 7.4): 4.2502747
• Log P: 4.2511616
• 摩尔折射率: 109.3818 cm^3
• 极化性: 42.76623 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 1
• 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