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

• ChemBase编号: 493521
• 分子式: C22H26ClN3O
• 平均质量: 383.91434
• 单一同位素质量: 383.17644015
• SMILES: N1(C(=O)CC2(C1)CCN(CCc1ncccc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)CCc1ccccn1
• InChI: InChI=1S/C22H26ClN3O/c23-19-6-4-18(5-7-19)16-26-17-22(15-21(26)27)9-13-25(14-10-22)12-8-20-3-1-2-11-24-20/h1-7,11H,8-10,12-17H2
• InChIKey: AFDLGVMNKLLGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[2-(2-pyridinyl)ethyl]-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): -0.28375503
• LogD (pH = 7.4): 1.4099214
• Log P: 2.7839472
• 摩尔折射率: 108.5995 cm^3
• 极化性: 42.338867 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.26
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5