N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 715117
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](NC(=O)c2c([nH]cc2)C)C1)C1CC1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H21N3O3S/c1-9-11(5-6-15-9)14(18)16-13-8-17(21(2,19)20)7-12(13)10-3-4-10/h5-6,10,12-13,15H,3-4,7-8H2,1-2H3,(H,16,18)/t12-,13+/m1/s1
• InChIKey: DEZDWTUTKHKJOW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2370276
• LogD (pH = 7.4): -0.23702753
• Log P: -0.23702744
• 摩尔折射率: 80.1633 cm^3
• 极化性: 31.2885 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: 0.42
• LOG S: -1.83
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3