N-[(3R,4S)-1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-cyclopropylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 692147
• 分子式: C14H18ClN3O4S
• 平均质量: 359.82842
• 单一同位素质量: 359.07065475
• SMILES: c1(C(=O)N2C[C@@H]([C@@H](NS(=O)(=O)C)C2)C2CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C14H18ClN3O4S/c1-23(21,22)17-12-7-18(6-10(12)8-2-3-8)14(20)9-4-11(15)13(19)16-5-9/h4-5,8,10,12,17H,2-3,6-7H2,1H3,(H,16,19)/t10-,12+/m1/s1
• InChIKey: ZOEDNAIORHOQTO-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-cyclopropylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-4-cyclopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-4-cyclopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.213149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0346756
• LogD (pH = 7.4): -1.0404724
• Log P: -1.0346001
• 摩尔折射率: 85.7764 cm^3
• 极化性: 33.59837 Å^3
• 极化表面积: 95.58 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: 2
• Log P: -1.49
• LOG S: -1.86
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 3