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

• ChemBase编号: 760453
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cnc(nc1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1cnc(nc1)C
• InChI: InChI=1S/C21H25ClN4O/c1-16-23-11-18(12-24-16)13-25-8-6-21(7-9-25)10-20(27)26(15-21)14-17-2-4-19(22)5-3-17/h2-5,11-12H,6-10,13-15H2,1H3
• InChIKey: KBOYKBIKLWJTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(2-methylpyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(2-methylpyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(2-methyl-5-pyrimidinyl)methyl]-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): -0.018414028
• LogD (pH = 7.4): 1.7330155
• Log P: 2.3244677
• 摩尔折射率: 107.8679 cm^3
• 极化性: 41.448067 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4