N-[(3R,4S)-4-cyclopropyl-1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 538481
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: c1(C(=O)N2C[C@@H]([C@@H](NS(=O)(=O)C)C2)C2CC2)c(=O)n(ccc1)C
• Canonical SMILES: O=C(c1cccn(c1=O)C)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C15H21N3O4S/c1-17-7-3-4-11(14(17)19)15(20)18-8-12(10-5-6-10)13(9-18)16-23(2,21)22/h3-4,7,10,12-13,16H,5-6,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: BLLHGXHRDGLNDG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(1-methyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.395521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.319526
• LogD (pH = 7.4): -1.3199091
• Log P: -1.3195206
• 摩尔折射率: 85.9569 cm^3
• 极化性: 33.509426 Å^3
• 极化表面积: 86.79 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.85
• 极化表面积: 88.48 Å^2