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

• ChemBase编号: 416703
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C)C
• InChI: InChI=1S/C16H26N4O3S/c1-10-14(24-16(17-2)18-10)15(23)20-8-7-12(19(3)4)11(9-20)5-6-13(21)22/h11-12H,5-9H2,1-4H3,(H,17,18)(H,21,22)/t11-,12+/m1/s1
• InChIKey: CZPQNGJMNLMSGV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}piperidin-3-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1735163
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3212419
• LogD (pH = 7.4): -2.305853
• Log P: -2.3055384
• 摩尔折射率: 94.9158 cm^3
• 极化性: 35.50125 Å^3
• 极化表面积: 85.77 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: 2
• Log P: -0.62
• LOG S: -2.56
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6