(3S,5S)-1-(2-methoxy-2-methylpropanoyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 576484
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1(C(=O)C(OC)(C)C)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ncccc2)C1
• Canonical SMILES: COC(C(=O)N1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccccn1)(C)C
• InChI: InChI=1S/C18H25N3O5/c1-18(2,26-3)17(25)21-10-12(8-13(11-21)16(23)24)15(22)20-9-14-6-4-5-7-19-14/h4-7,12-13H,8-11H2,1-3H3,(H,20,22)(H,23,24)/t12-,13-/m0/s1
• InChIKey: MILFYMCFAMYJIV-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-(2-methoxy-2-methylpropanoyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-(2-methoxy-2-methylpropanoyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(2-methoxy-2-methylpropanoyl)-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7724593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6449765
• LogD (pH = 7.4): -3.287029
• Log P: -0.7825757
• 摩尔折射率: 92.8861 cm^3
• 极化性: 36.34878 Å^3
• 极化表面积: 108.83 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: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: -1.15
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 6