2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N-cyclopropylpropanamide

• ChemBase编号: 625842
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: N1(C(=O)CC2(C1)CCN(C(C(=O)NC1CC1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C(N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)C)NC1CC1
• InChI: InChI=1S/C21H28ClN3O2/c1-15(20(27)23-18-6-7-18)24-10-8-21(9-11-24)12-19(26)25(14-21)13-16-2-4-17(22)5-3-16/h2-5,15,18H,6-14H2,1H3,(H,23,27)
• InChIKey: IJOXVNNSKIZEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 2-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N-cyclopropylpropanamide
• 别名: 2-[2-(4-chlorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.42319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44354483
• LogD (pH = 7.4): 1.2991059
• Log P: 1.8877075
• 摩尔折射率: 106.4752 cm^3
• 极化性: 41.577793 Å^3
• 极化表面积: 52.65 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: 2.64
• LOG S: -4.3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5