2-[(4-chlorophenyl)methyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 779389
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: C(=O)(N1CCC2(CN(C(=O)C2)Cc2ccc(Cl)cc2)CC1)N1CCCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26ClN3O2/c21-17-5-3-16(4-6-17)14-24-15-20(13-18(24)25)7-11-23(12-8-20)19(26)22-9-1-2-10-22/h3-6H,1-2,7-15H2
• InChIKey: GTJQMBQOAQPSTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(1-pyrrolidinylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7051599
• LogD (pH = 7.4): 1.7051604
• Log P: 1.7051604
• 摩尔折射率: 102.2489 cm^3
• 极化性: 39.35761 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.37
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2