3-[(3R,4S)-1-[benzyl(methyl)sulfamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 417854
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)N(Cc1ccccc1)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C18H29N3O4S/c1-19(2)17-11-12-21(14-16(17)9-10-18(22)23)26(24,25)20(3)13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,22,23)/t16-,17+/m1/s1
• InChIKey: UDIQHWDCLBDXRY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[benzyl(methyl)sulfamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[benzyl(methyl)sulfamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-{[benzyl(methyl)amino]sulfonyl}-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9653661
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0380783
• LogD (pH = 7.4): -2.028912
• Log P: -2.0284688
• 摩尔折射率: 101.7759 cm^3
• 极化性: 40.5908 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -4.46
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6