5-chloro-3-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 575788
• 分子式: C13H17ClN2O3
• 平均质量: 284.73868
• 单一同位素质量: 284.09277009
• SMILES: c1(C(=O)N2CC(C(O)(C)C)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCC(C1)C(O)(C)C
• InChI: InChI=1S/C13H17ClN2O3/c1-13(2,19)8-3-4-16(7-8)12(18)10-5-9(14)6-15-11(10)17/h5-6,8,19H,3-4,7H2,1-2H3,(H,15,17)
• InChIKey: SRWCFSGSZYREHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-chloro-3-{[3-(1-hydroxy-1-methylethyl)pyrrolidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.237264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17415975
• LogD (pH = 7.4): -0.1796408
• Log P: -0.17408897
• 摩尔折射率: 73.3509 cm^3
• 极化性: 27.69049 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.43
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2