3-[(oxan-4-yl)sulfamoyl]-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

• ChemBase编号: 387512
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(NC1CCOCC1)c1cc(C(=O)NC[C@H]2NCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCOCC1)NC[C@@H]1CCCN1
• InChI: InChI=1S/C17H25N3O4S/c21-17(19-12-15-4-2-8-18-15)13-3-1-5-16(11-13)25(22,23)20-14-6-9-24-10-7-14/h1,3,5,11,14-15,18,20H,2,4,6-10,12H2,(H,19,21)/t15-/m0/s1
• InChIKey: KDCCWLWRDWATBB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxan-4-yl)sulfamoyl]-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• IUPAC传统名: 3-[(oxan-4-yl)sulfamoyl]-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• 别名: N-[(2S)-pyrrolidin-2-ylmethyl]-3-[(tetrahydro-2H-pyran-4-ylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.792277
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2933207
• LogD (pH = 7.4): -2.875433
• Log P: -0.9049885
• 摩尔折射率: 95.4988 cm^3
• 极化性: 37.657196 Å^3
• 极化表面积: 96.53 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: 3
• Log P: 0.22
• LOG S: -3.38
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5