N-(3-fluorophenyl)-6-(9-methyl-9H-carbazole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 358469
• 分子式: C28H26FN3O2
• 平均质量: 455.5233432
• 单一同位素质量: 455.20090531
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(C(=O)c1cc3c(n(c4c3cccc4)C)cc1)CC2
• Canonical SMILES: Fc1cccc(c1)NC(=O)C1CC21CCN(CC2)C(=O)c1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C28H26FN3O2/c1-31-24-8-3-2-7-21(24)22-15-18(9-10-25(22)31)27(34)32-13-11-28(12-14-32)17-23(28)26(33)30-20-6-4-5-19(29)16-20/h2-10,15-16,23H,11-14,17H2,1H3,(H,30,33)
• InChIKey: NHUPIKNQZUDPGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.476309
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3860087
• LogD (pH = 7.4): 4.3860087
• Log P: 4.3860087
• 摩尔折射率: 131.3378 cm^3
• 极化性: 51.349422 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -8.14
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3