3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]sulfamoyl}-N-(pentan-3-yl)benzamide

• ChemBase编号: 428057
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: S(=O)(=O)(NC[C@H]1[C@H]2C=C[C@H](C2)C1)c1cc(C(=O)NC(CC)CC)ccc1
• Canonical SMILES: CCC(NC(=O)c1cccc(c1)S(=O)(=O)NC[C@@H]1C[C@H]2C[C@@H]1C=C2)CC
• InChI: InChI=1S/C20H28N2O3S/c1-3-18(4-2)22-20(23)16-6-5-7-19(12-16)26(24,25)21-13-17-11-14-8-9-15(17)10-14/h5-9,12,14-15,17-18,21H,3-4,10-11,13H2,1-2H3,(H,22,23)/t14-,15+,17+/m1/s1
• InChIKey: GZQLZCPMCWRBIZ-VYDXJSESSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]sulfamoyl}-N-(pentan-3-yl)benzamide
• IUPAC传统名: 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]sulfamoyl}-N-(pentan-3-yl)benzamide
• 别名: 3-({[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]amino}sulfonyl)-N-(1-ethylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.883048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.113786
• LogD (pH = 7.4): 3.112539
• Log P: 3.113802
• 摩尔折射率: 104.8587 cm^3
• 极化性: 40.676407 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.02
• LOG S: -5.38
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7