3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 851756
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(N1CC(CC1)N)c1cc(C(=O)NCc2ncc(nc2)C)ccc1
• Canonical SMILES: NC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H21N5O3S/c1-12-8-20-15(9-19-12)10-21-17(23)13-3-2-4-16(7-13)26(24,25)22-6-5-14(18)11-22/h2-4,7-9,14H,5-6,10-11,18H2,1H3,(H,21,23)
• InChIKey: VVCNCEWKNOGVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 3-(3-aminopyrrolidin-1-ylsulfonyl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-[(5-methylpyrazin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.808605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2171726
• LogD (pH = 7.4): -3.1644132
• Log P: -1.2458665
• 摩尔折射率: 96.8689 cm^3
• 极化性: 38.0501 Å^3
• 极化表面积: 118.28 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: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.14
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 4