3-({4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl}carbamoyl)propanoic acid

• ChemBase编号: 6189
• 分子式: C18H23BrN2O4
• 平均质量: 411.29022
• 单一同位素质量: 410.08411923
• SMILES: O=C(O)CCC(=O)Nc1ccc(Br)cc1C(=O)N1C[C@H](C)C[C@@H](C1)C
• Canonical SMILES: C[C@@H]1C[C@H](C)CN(C1)C(=O)c1cc(Br)ccc1NC(=O)CCC(=O)O
• InChI: InChI=1S/C18H23BrN2O4/c1-11-7-12(2)10-21(9-11)18(25)14-8-13(19)3-4-15(14)20-16(22)5-6-17(23)24/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,20,22)(H,23,24)/t11-,12+
• InChIKey: JSVSGWHGYIDZFX-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl}carbamoyl)propanoic acid
• IUPAC传统名: 3-({4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl}carbamoyl)propanoic acid
• 别名: 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid

登记号

• PubChem SID: 99445052; 160969614
• PubChem CID: 24764442

理论计算性质

JChem

• Acid pKa: 3.044054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9101752
• LogD (pH = 7.4): -0.13631138
• Log P: 3.3328757
• 摩尔折射率: 99.3941 cm^3
• 极化性: 37.301258 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.7
• LOG S: -4.25
• 溶解度: 2.32e-02 g/l

详细说明

DrugBank - DB08581

Drug information: experimental