N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 644724
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCS(=O)(=O)C)C(C)C)c([nH]cc1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cc[nH]c1C)CCS(=O)(=O)C)C
• InChI: InChI=1S/C16H27N3O3S/c1-11(2)14-9-19(7-8-23(4,21)22)10-15(14)18-16(20)13-5-6-17-12(13)3/h5-6,11,14-15,17H,7-10H2,1-4H3,(H,18,20)/t14-,15+/m1/s1
• InChIKey: HGYMHEVGCFOYNZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-2-methyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2262715
• LogD (pH = 7.4): 0.06587319
• Log P: 0.18445785
• 摩尔折射率: 92.1607 cm^3
• 极化性: 36.048405 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.27
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 6