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

• ChemBase编号: 434909
• 分子式: C14H21ClN2O4S2
• 平均质量: 380.91054
• 单一同位素质量: 380.06312684
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)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)Cl
• InChI: InChI=1S/C14H21ClN2O4S2/c1-16(2)11-7-8-17(9-10(11)3-5-13(18)19)23(20,21)14-6-4-12(15)22-14/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,18,19)/t10-,11+/m1/s1
• InChIKey: OOPNZNDVLDHVKJ-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.662646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9178168
• LogD (pH = 7.4): -0.91373825
• Log P: -0.91319466
• 摩尔折射率: 88.9746 cm^3
• 极化性: 36.108067 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: 2.3
• LOG S: -6.01
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5