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

• ChemBase编号: 660437
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: N1(C(=O)c2c([nH]cc2)C)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C1CC1
• Canonical SMILES: Cc1[nH]ccc1C(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C14H21N3O3S/c1-9-11(5-6-15-9)14(18)17-7-12(10-3-4-10)13(8-17)16-21(2,19)20/h5-6,10,12-13,15-16H,3-4,7-8H2,1-2H3/t12-,13+/m1/s1
• InChIKey: FGCJIIYYMMAMPQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.395526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23703243
• LogD (pH = 7.4): -0.23741597
• Log P: -0.23702744
• 摩尔折射率: 80.1633 cm^3
• 极化性: 31.288399 Å^3
• 极化表面积: 82.27 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: 2
• Log P: -0.78
• LOG S: -2.12
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3