(3S,5S)-5-(cyclopropylcarbamoyl)-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 467266
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: N1(C(=O)CCn2c(=O)cccc2)C[C@@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H](C1)C(=O)NC1CC1)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C18H23N3O5/c22-15-3-1-2-7-20(15)8-6-16(23)21-10-12(9-13(11-21)18(25)26)17(24)19-14-4-5-14/h1-3,7,12-14H,4-6,8-11H2,(H,19,24)(H,25,26)/t12-,13-/m0/s1
• InChIKey: IKTSMHNPRYGNHR-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-(cyclopropylcarbamoyl)-1-[3-(2-oxopyridin-1-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-[(cyclopropylamino)carbonyl]-1-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1355844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2939205
• LogD (pH = 7.4): -3.990325
• Log P: -0.9140884
• 摩尔折射率: 93.5855 cm^3
• 极化性: 35.466408 Å^3
• 极化表面积: 107.02 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: -1.4
• LOG S: -1.95
• 极化表面积: 108.71 Å^2
• 可自由旋转的化学键: 6