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

• ChemBase编号: 418865
• 分子式: C15H24N2O4S2
• 平均质量: 360.49206
• 单一同位素质量: 360.11774926
• SMILES: S(=O)(=O)(c1sc(cc1)C)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)c1ccc(s1)C
• InChI: InChI=1S/C15H24N2O4S2/c1-11-4-7-15(22-11)23(20,21)17-9-8-13(16(2)3)12(10-17)5-6-14(18)19/h4,7,12-13H,5-6,8-10H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: NIQLJOUADZJZPV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(5-methylthiophen-2-ylsulfonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(5-methyl-2-thienyl)sulfonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9125981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0458857
• LogD (pH = 7.4): -1.0378716
• Log P: -1.0374056
• 摩尔折射率: 90.0662 cm^3
• 极化性: 35.860214 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: 1.74
• LOG S: -5.38
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5