3-methanesulfonyl-N-[(3R,4S)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 572630
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: S(=O)(=O)(CCC(=O)N[C@@H]1[C@H](CN(C1)Cc1[nH]nc(c1)C)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)Cc1[nH]nc(c1)C)CCS(=O)(=O)C
• InChI: InChI=1S/C16H28N4O3S/c1-11(2)14-9-20(8-13-7-12(3)18-19-13)10-15(14)17-16(21)5-6-24(4,22)23/h7,11,14-15H,5-6,8-10H2,1-4H3,(H,17,21)(H,18,19)/t14-,15+/m1/s1
• InChIKey: ONFHGJASGHPWPJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonyl-N-[(3R,4S)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]-3-methanesulfonylpropanamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-pyrrolidinyl}-3-(methylsulfonyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.517823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6385208
• LogD (pH = 7.4): -0.7938417
• Log P: -0.7592669
• 摩尔折射率: 94.8736 cm^3
• 极化性: 37.211555 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.85
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 7