3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 767514
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)C1NCC3(C1)CCNCC3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C20H25ClN4O/c21-15-3-1-2-13-14-11-25(9-4-16(14)24-18(13)15)19(26)17-10-20(12-23-17)5-7-22-8-6-20/h1-3,17,22-24H,4-12H2
• InChIKey: ZZCXPDSXIYRBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 6-chloro-2-(2,8-diazaspiro[4.5]dec-3-ylcarbonyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427358
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -5.1383557
• LogD (pH = 7.4): -3.8757334
• Log P: 1.3047655
• 摩尔折射率: 103.5812 cm^3
• 极化性: 41.582558 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.38
• LOG S: -3.95
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 1