methyl (2S,4R)-1-methyl-4-[1-(3-methylbutanoyl)piperidine-4-amido]pyrrolidine-2-carboxylate

• ChemBase编号: 756391
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C2CCN(C(=O)CC(C)C)CC2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)C1CCN(CC1)C(=O)CC(C)C
• InChI: InChI=1S/C18H31N3O4/c1-12(2)9-16(22)21-7-5-13(6-8-21)17(23)19-14-10-15(18(24)25-4)20(3)11-14/h12-15H,5-11H2,1-4H3,(H,19,23)/t14-,15+/m1/s1
• InChIKey: UHGUNSCVYYWENY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[1-(3-methylbutanoyl)piperidine-4-amido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[1-(3-methylbutanoyl)piperidine-4-amido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-({[1-(3-methylbutanoyl)piperidin-4-yl]carbonyl}amino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.627275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39529467
• LogD (pH = 7.4): 0.12854308
• Log P: 0.14171155
• 摩尔折射率: 94.3213 cm^3
• 极化性: 37.17296 Å^3
• 极化表面积: 78.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.76
• 极化表面积: 78.95 Å^2