2-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 663829
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2cnc(nc2)c2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H23ClN4O/c1-24-9-2-7-20(19(24)26)8-10-25(14-20)13-15-11-22-18(23-12-15)16-3-5-17(21)6-4-16/h3-6,11-12H,2,7-10,13-14H2,1H3
• InChIKey: WBVMAAIYMXLOGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38919988
• LogD (pH = 7.4): 1.2508502
• Log P: 2.899428
• 摩尔折射率: 114.0938 cm^3
• 极化性: 40.367992 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.24
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3