3-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide

• ChemBase编号: 861108
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-11(2)15-9-20(10-16(15)19-12(3)21)25(23,24)14-7-5-6-13(8-14)17(22)18-4/h5-8,11,15-16H,9-10H2,1-4H3,(H,18,22)(H,19,21)/t15-,16+/m0/s1
• InChIKey: AHHJPLDHKFKQIW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide
• IUPAC传统名: 3-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-ylsulfonyl]-N-methylbenzamide
• 别名: 3-{[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]sulfonyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.863127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28192082
• LogD (pH = 7.4): 0.2819209
• Log P: 0.28192106
• 摩尔折射率: 95.5106 cm^3
• 极化性: 37.385796 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.57
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4