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

• ChemBase编号: 382212
• 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)NCc2ncccc2)C1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)C(=O)C1CCC1)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C18H23N3O4/c22-16(20-9-15-6-1-2-7-19-15)13-8-14(18(24)25)11-21(10-13)17(23)12-4-3-5-12/h1-2,6-7,12-14H,3-5,8-11H2,(H,20,22)(H,24,25)/t13-,14+/m1/s1
• InChIKey: VCOYPXCLULFLFO-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.7659428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2585877
• LogD (pH = 7.4): -2.8965192
• Log P: -0.39094093
• 摩尔折射率: 89.2257 cm^3
• 极化性: 34.90287 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5

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