(3S,5R)-1-(1-methyl-1H-pyrrole-2-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 450704
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)c2n(ccc2)C)C[C@H](C(=O)N2CCCC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1C[C@H](CN(C1)C(=O)c1cccn1C)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O4/c1-18-6-4-5-14(18)16(22)20-10-12(9-13(11-20)17(23)24)15(21)19-7-2-3-8-19/h4-6,12-13H,2-3,7-11H2,1H3,(H,23,24)/t12-,13+/m1/s1
• InChIKey: PYUYDKPCWPBVAH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(1-methyl-1H-pyrrole-2-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(1-methylpyrrole-2-carbonyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.286897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0881464
• LogD (pH = 7.4): -2.8238218
• Log P: 0.1486766
• 摩尔折射率: 87.9332 cm^3
• 极化性: 33.24059 Å^3
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.99
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 3