6-(9-methyl-9H-carbazole-3-carbonyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 405354
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1cc3c(n(c4c3cccc4)C)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc2c(c1)c1ccccc1n2C)NCCCc1ccncc1
• InChI: InChI=1S/C30H32N4O2/c1-33-26-7-3-2-6-23(26)24-19-22(8-9-27(24)33)29(36)34-17-12-30(13-18-34)20-25(30)28(35)32-14-4-5-21-10-15-31-16-11-21/h2-3,6-11,15-16,19,25H,4-5,12-14,17-18,20H2,1H3,(H,32,35)
• InChIKey: CCOTVWMNHVWBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(9-methyl-9H-carbazole-3-carbonyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(9-methylcarbazole-3-carbonyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(9-methyl-9H-carbazol-3-yl)carbonyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.419336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3490684
• LogD (pH = 7.4): 3.4640257
• Log P: 3.465769
• 摩尔折射率: 141.3747 cm^3
• 极化性: 56.376343 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -7.57
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6