6-(2,6-dimethylquinoline-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 497118
• 分子式: C32H37N3O2
• 平均质量: 495.65508
• 单一同位素质量: 495.28857744
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cc(C)nc2c1cc(C)cc2)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C32H37N3O2/c1-22-10-11-28-25(18-22)26(19-23(2)34-28)30(37)35-16-14-31(15-17-35)20-27(31)29(36)33-21-32(12-6-7-13-32)24-8-4-3-5-9-24/h3-5,8-11,18-19,27H,6-7,12-17,20-21H2,1-2H3,(H,33,36)
• InChIKey: AJIVTVPMAZDAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,6-dimethylquinoline-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,6-dimethylquinoline-4-carbonyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2,6-dimethyl-4-quinolinyl)carbonyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.697063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.863242
• LogD (pH = 7.4): 4.8683233
• Log P: 4.868388
• 摩尔折射率: 146.4432 cm^3
• 极化性: 57.735123 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -7.93
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5