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

• ChemBase编号: 317753
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: c1(n(ccn1)C)CN1C[C@@H]([C@@H](NC(=O)CCS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)Cc1nccn1C)CCS(=O)(=O)C
• InChI: InChI=1S/C16H28N4O3S/c1-12(2)13-9-20(11-15-17-6-7-19(15)3)10-14(13)18-16(21)5-8-24(4,22)23/h6-7,12-14H,5,8-11H2,1-4H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: LUIUJNAUJHDJPN-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.286717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6387173
• LogD (pH = 7.4): -0.9641967
• Log P: -0.9364497
• 摩尔折射率: 93.8957 cm^3
• 极化性: 37.21774 Å^3
• 极化表面积: 84.3 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: 1
• Log P: -0.38
• LOG S: -2.79
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7