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

• ChemBase编号: 772038
• 分子式: C21H30ClN3O
• 平均质量: 375.9354
• 单一同位素质量: 375.20774028
• SMILES: N1(C(=O)CC2(C1)CCN(CC1CN(CC1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CN1CCC(C1)CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H30ClN3O/c1-23-9-6-18(13-23)14-24-10-7-21(8-11-24)12-20(26)25(16-21)15-17-2-4-19(22)5-3-17/h2-5,18H,6-16H2,1H3
• InChIKey: LKWXJPQFASEYOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.67227
• LogD (pH = 7.4): -1.1544554
• Log P: 2.043057
• 摩尔折射率: 107.5359 cm^3
• 极化性: 41.884228 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.33
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4