N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 674953
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H22ClN3O2/c1-12-16(18(24)21-13(2)17(12)20)19(25)22-15-8-9-23(11-15)10-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H,21,24)(H,22,25)/t15-/m0/s1
• InChIKey: GSEDLRLVJHMCSW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.690163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0360476
• LogD (pH = 7.4): 0.73460793
• Log P: 1.5183372
• 摩尔折射率: 100.8541 cm^3
• 极化性: 38.106644 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.93
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4