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

• ChemBase编号: 744216
• 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(CCC(=O)NC1CC1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC1CC1)CCN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClN3O2/c22-17-3-1-16(2-4-17)14-25-15-21(13-20(25)27)8-11-24(12-9-21)10-7-19(26)23-18-5-6-18/h1-4,18H,5-15H2,(H,23,26)
• InChIKey: LMKKQRVJRRVBSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.641379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6955224
• LogD (pH = 7.4): -0.15566674
• Log P: 1.555956
• 摩尔折射率: 106.6807 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.71
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6