6-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 858044
• 分子式: C29H26N4O
• 平均质量: 446.54294
• 单一同位素质量: 446.21066147
• SMILES: c12C(N(C(=O)c3cc4c5c([nH]c4cc3)CCCC5)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C29H26N4O/c34-29(18-12-13-25-22(17-18)20-8-2-3-9-23(20)31-25)33-16-14-21-19-7-1-4-10-24(19)32-27(21)28(33)26-11-5-6-15-30-26/h1,4-7,10-13,15,17,28,31-32H,2-3,8-9,14,16H2
• InChIKey: DSYOJHTWURYRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 3-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 1-(2-pyridinyl)-2-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.134828
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.164224
• LogD (pH = 7.4): 5.1696324
• Log P: 5.1697016
• 摩尔折射率: 134.095 cm^3
• 极化性: 53.21371 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 5.0
• LOG S: -7.93
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2