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

• ChemBase编号: 748356
• 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)c1cc(C(=O)NCc2n(ccn2)CC)ccc1
• Canonical SMILES: CCn1ccnc1CNC(=O)c1cccc(c1)S(=O)(=O)N1CCC(C1)N
• InChI: InChI=1S/C17H23N5O3S/c1-2-21-9-7-19-16(21)11-20-17(23)13-4-3-5-15(10-13)26(24,25)22-8-6-14(18)12-22/h3-5,7,9-10,14H,2,6,8,11-12,18H2,1H3,(H,20,23)
• InChIKey: MRNWWYVTIDZXHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9968932
• LogD (pH = 7.4): -2.4236028
• Log P: -0.4881833
• 摩尔折射率: 99.0405 cm^3
• 极化性: 38.493286 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.39
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5