methyl (2S,4S)-1-methyl-4-(5-phenyl-1H-pyrrole-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 716435
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: [nH]1c(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)ccc1c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-21-11-13(10-16(21)18(23)24-2)19-17(22)15-9-8-14(20-15)12-6-4-3-5-7-12/h3-9,13,16,20H,10-11H2,1-2H3,(H,19,22)/t13-,16-/m0/s1
• InChIKey: BSQOGSPJRBJLBL-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-(5-phenyl-1H-pyrrole-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-(5-phenyl-1H-pyrrole-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[(5-phenyl-1H-pyrrol-2-yl)carbonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.523847
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93187237
• LogD (pH = 7.4): 1.4062337
• Log P: 1.417354
• 摩尔折射率: 90.8678 cm^3
• 极化性: 36.262386 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.75
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5