2-[(4-chlorophenyl)methyl]-8-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 484409
• 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(Cc1nc(ccc1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C22H26ClN3O/c1-17-3-2-4-20(24-17)15-25-11-9-22(10-12-25)13-21(27)26(16-22)14-18-5-7-19(23)8-6-18/h2-8H,9-16H2,1H3
• InChIKey: HLTOMFUYOZRRPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(6-methylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(6-methyl-2-pyridinyl)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): 0.4988967
• LogD (pH = 7.4): 2.2033348
• Log P: 2.6783047
• 摩尔折射率: 108.4916 cm^3
• 极化性: 42.336567 Å^3
• 极化表面积: 36.44 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: 2.94
• LOG S: -3.21
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4