methyl (2S,4S)-1-methyl-4-(1-methyl-1H-indole-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 611614
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-19-10-12(9-15(19)17(22)23-3)18-16(21)14-8-11-6-4-5-7-13(11)20(14)2/h4-8,12,15H,9-10H2,1-3H3,(H,18,21)/t12-,15-/m0/s1
• InChIKey: PVSXDUGPTREYDF-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-(1-methyl-1H-indole-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-(1-methylindole-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[(1-methyl-1H-indol-2-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.983478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62145925
• LogD (pH = 7.4): 1.0820915
• Log P: 1.0926814
• 摩尔折射率: 87.0785 cm^3
• 极化性: 34.582207 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.47
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4