3-{[(1S,2R)-2-(cyclopentylamino)cyclobutyl]sulfamoyl}-4-methoxybenzoic acid

• ChemBase编号: 818844
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N[C@H]1CC[C@H]1NC1CCCC1)C(=O)O
• InChI: InChI=1S/C17H24N2O5S/c1-24-15-9-6-11(17(20)21)10-16(15)25(22,23)19-14-8-7-13(14)18-12-4-2-3-5-12/h6,9-10,12-14,18-19H,2-5,7-8H2,1H3,(H,20,21)/t13-,14+/m1/s1
• InChIKey: LFTBAWRCYRXWLC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,2R)-2-(cyclopentylamino)cyclobutyl]sulfamoyl}-4-methoxybenzoic acid
• IUPAC传统名: 3-{[(1S,2R)-2-(cyclopentylamino)cyclobutyl]sulfamoyl}-4-methoxybenzoic acid
• 别名: 3-({[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]amino}sulfonyl)-4-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 4.0576253
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6650992
• LogD (pH = 7.4): -0.65879864
• Log P: -0.6552159
• 摩尔折射率: 92.851 cm^3
• 极化性: 37.155712 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.26
• LOG S: -3.82
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 6