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

• ChemBase编号: 465575
• 分子式: C20H28ClN3O
• 平均质量: 361.90882
• 单一同位素质量: 361.19209021
• SMILES: N1(C(=O)CC2(C1)CCN(CC1CNCC1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)CC1CNCC1
• InChI: InChI=1S/C20H28ClN3O/c21-18-3-1-16(2-4-18)14-24-15-20(11-19(24)25)6-9-23(10-7-20)13-17-5-8-22-12-17/h1-4,17,22H,5-15H2
• InChIKey: BJHSMMNEAIWYKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.3239613
• LogD (pH = 7.4): -2.4806685
• Log P: 1.6600089
• 摩尔折射率: 102.2412 cm^3
• 极化性: 40.04245 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.41
• LOG S: -3.9
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4