3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-(oxan-4-ylmethyl)benzamide

• ChemBase编号: 520856
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1CC(CC1)N)c1cc(C(=O)NCC2CCOCC2)ccc1
• Canonical SMILES: NC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C17H25N3O4S/c18-15-4-7-20(12-15)25(22,23)16-3-1-2-14(10-16)17(21)19-11-13-5-8-24-9-6-13/h1-3,10,13,15H,4-9,11-12,18H2,(H,19,21)
• InChIKey: YGOLHFUHHCLYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-(oxan-4-ylmethyl)benzamide
• IUPAC传统名: 3-(3-aminopyrrolidin-1-ylsulfonyl)-N-(oxan-4-ylmethyl)benzamide
• 别名: 3-[(3-aminopyrrolidin-1-yl)sulfonyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.007915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2973413
• LogD (pH = 7.4): -2.2445972
• Log P: -0.32605
• 摩尔折射率: 95.7943 cm^3
• 极化性: 37.657036 Å^3
• 极化表面积: 101.73 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: 0.26
• LOG S: -3.41
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4