(3S,5S)-1-[2-(propan-2-ylsulfanyl)acetyl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 364883
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: N1(C(=O)CSC(C)C)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ncccc2)C1
• Canonical SMILES: CC(SCC(=O)N1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C18H25N3O4S/c1-12(2)26-11-16(22)21-9-13(7-14(10-21)18(24)25)17(23)20-8-15-5-3-4-6-19-15/h3-6,12-14H,7-11H2,1-2H3,(H,20,23)(H,24,25)/t13-,14-/m0/s1
• InChIKey: VKBHGSHNYWMILJ-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8010569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2452557
• LogD (pH = 7.4): -2.90503
• Log P: -0.40743473
• 摩尔折射率: 98.9715 cm^3
• 极化性: 38.68828 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.1
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 7