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

• ChemBase编号: 519789
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: C12(C(=O)NCCC2)CN(Cc2cnc(nc2)c2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)CN1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C19H21ClN4O/c20-16-4-2-15(3-5-16)17-22-10-14(11-23-17)12-24-9-7-19(13-24)6-1-8-21-18(19)25/h2-5,10-11H,1,6-9,12-13H2,(H,21,25)
• InChIKey: XZHBMEXCGQVQTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6035568
• LogD (pH = 7.4): 1.0515014
• Log P: 2.663841
• 摩尔折射率: 109.1971 cm^3
• 极化性: 38.526882 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.68
• LOG S: -3.24
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3