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

• ChemBase编号: 587263
• 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(=O)CN1CCCC1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)CN1CCCC1
• InChI: InChI=1S/C21H28ClN3O2/c22-18-5-3-17(4-6-18)14-25-16-21(13-19(25)26)7-11-24(12-8-21)20(27)15-23-9-1-2-10-23/h3-6H,1-2,7-16H2
• InChIKey: IFRDTJNMWCJXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[2-(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[2-(pyrrolidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(pyrrolidin-1-ylacetyl)-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): -1.0398135
• LogD (pH = 7.4): 0.7297189
• Log P: 1.4828522
• 摩尔折射率: 107.2078 cm^3
• 极化性: 41.577793 Å^3
• 极化表面积: 43.86 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: 2.63
• LOG S: -4.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4