3-[(3R,4S)-1-(1-benzothiophene-2-sulfonyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 669176
• 分子式: C18H24N2O4S2
• 平均质量: 396.52416
• 单一同位素质量: 396.11774926
• SMILES: S(=O)(=O)(c1sc2c(c1)cccc2)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)S(=O)(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C18H24N2O4S2/c1-19(2)15-9-10-20(12-14(15)7-8-17(21)22)26(23,24)18-11-13-5-3-4-6-16(13)25-18/h3-6,11,14-15H,7-10,12H2,1-2H3,(H,21,22)/t14-,15+/m1/s1
• InChIKey: IEECHDONAOAXKP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-benzothiophene-2-sulfonyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(1-benzothiophene-2-sulfonyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(1-benzothien-2-ylsulfonyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1108565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6012276
• LogD (pH = 7.4): -0.58808815
• Log P: -0.5877247
• 摩尔折射率: 101.2442 cm^3
• 极化性: 41.542065 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 3.77
• LOG S: -7.38
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5