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

• ChemBase编号: 751561
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1c[nH]cc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C20H22ClN3O2/c21-17-3-1-15(2-4-17)13-24-14-20(11-18(24)25)6-9-23(10-7-20)19(26)16-5-8-22-12-16/h1-5,8,12,22H,6-7,9-11,13-14H2
• InChIKey: ZGUPLXYOMICHTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1196146
• LogD (pH = 7.4): 2.1196148
• Log P: 2.1196148
• 摩尔折射率: 101.6671 cm^3
• 极化性: 38.669987 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3