2-[(4-chlorophenyl)methyl]-8-(2-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 739442
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cnc(nc1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C21H23ClN4O2/c1-15-23-11-17(12-24-15)20(28)25-8-6-21(7-9-25)10-19(27)26(14-21)13-16-2-4-18(22)5-3-16/h2-5,11-12H,6-10,13-14H2,1H3
• InChIKey: JMKFSDFQXOIFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(2-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(2-methylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(2-methylpyrimidin-5-yl)carbonyl]-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): 1.6413146
• LogD (pH = 7.4): 1.641333
• Log P: 1.6413332
• 摩尔折射率: 108.197 cm^3
• 极化性: 40.95211 Å^3
• 极化表面积: 66.4 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: 0.92
• LOG S: -2.89
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3