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

• ChemBase编号: 702600
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: N1(C(=O)CC2(C1)CCN(c1nc(ncc1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1ccnc(n1)C
• InChI: InChI=1S/C20H23ClN4O/c1-15-22-9-6-18(23-15)24-10-7-20(8-11-24)12-19(26)25(14-20)13-16-2-4-17(21)5-3-16/h2-6,9H,7-8,10-14H2,1H3
• InChIKey: GHEGFHVXFNVHHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3616066
• LogD (pH = 7.4): 3.1866057
• Log P: 3.221266
• 摩尔折射率: 104.0673 cm^3
• 极化性: 39.22545 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.02
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3