4-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 688765
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1CC(CC1)N)c1ccc(C(=O)N(Cc2nc(c[nH]2)C)C)cc1
• Canonical SMILES: NC1CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C17H23N5O3S/c1-12-9-19-16(20-12)11-21(2)17(23)13-3-5-15(6-4-13)26(24,25)22-8-7-14(18)10-22/h3-6,9,14H,7-8,10-11,18H2,1-2H3,(H,19,20)
• InChIKey: NSIFNJDYDSLHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 4-(3-aminopyrrolidin-1-ylsulfonyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• 别名: 4-[(3-amino-1-pyrrolidinyl)sulfonyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.999299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.313219
• LogD (pH = 7.4): -2.651374
• Log P: -0.7136211
• 摩尔折射率: 98.8834 cm^3
• 极化性: 38.498528 Å^3
• 极化表面积: 112.39 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: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.8
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 4