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

• ChemBase编号: 457270
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)C2CCC2)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2cnccc2)C1
• Canonical SMILES: O=C([C@H]1C[C@@H](CN(C1)C(=O)C1CCC1)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C18H23N3O4/c22-16(20-9-12-3-2-6-19-8-12)14-7-15(18(24)25)11-21(10-14)17(23)13-4-1-5-13/h2-3,6,8,13-15H,1,4-5,7,9-11H2,(H,20,22)(H,24,25)/t14-,15-/m0/s1
• InChIKey: LBAOAGREHWFMDI-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.995977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2204347
• LogD (pH = 7.4): -2.8652213
• Log P: -0.66868824
• 摩尔折射率: 89.7479 cm^3
• 极化性: 34.90206 Å^3
• 极化表面积: 99.6 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: 2
• Log P: -0.44
• LOG S: -1.35
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5