5-chloro-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 633930
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C19H21ClN2O3/c1-11-16(18(23)21-12(2)17(11)20)19(24)22-9-5-8-15(22)13-6-4-7-14(10-13)25-3/h4,6-7,10,15H,5,8-9H2,1-3H3,(H,21,23)
• InChIKey: JPJCEGWHYJGTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.671842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.230885
• LogD (pH = 7.4): 2.22886
• Log P: 2.2309113
• 摩尔折射率: 98.8395 cm^3
• 极化性: 37.271748 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.82
• LOG S: -3.38
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3