3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 325281
• 分子式: C18H27N3O5S
• 平均质量: 397.48908
• 单一同位素质量: 397.16714198
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)c(cc1)C)N
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C18H27N3O5S/c1-12-4-6-14(27(19,25)26)10-15(12)18(24)21-9-8-16(20(2)3)13(11-21)5-7-17(22)23/h4,6,10,13,16H,5,7-9,11H2,1-3H3,(H,22,23)(H2,19,25,26)/t13-,16+/m1/s1
• InChIKey: YKJLGYUURFJBOG-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-methyl-5-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[5-(aminosulfonyl)-2-methylbenzoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7615478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2715225
• LogD (pH = 7.4): -2.2667556
• Log P: -2.2658653
• 摩尔折射率: 102.8638 cm^3
• 极化性: 40.004414 Å^3
• 极化表面积: 121.01 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: 2
• Log P: -0.47
• LOG S: -3.01
• 极化表面积: 121.01 Å^2
• 可自由旋转的化学键: 6