methyl (2S,4S)-1-[(2-methoxyphenyl)methyl]-4-(2-phenylquinoline-4-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 508995
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(nc3c2cccc3)c2ccccc2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1OC)NC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C30H29N3O4/c1-36-28-15-9-6-12-21(28)18-33-19-22(16-27(33)30(35)37-2)31-29(34)24-17-26(20-10-4-3-5-11-20)32-25-14-8-7-13-23(24)25/h3-15,17,22,27H,16,18-19H2,1-2H3,(H,31,34)/t22-,27-/m0/s1
• InChIKey: RAJGQYKVIZLEMZ-CUNXSJBXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(2-methoxyphenyl)methyl]-4-(2-phenylquinoline-4-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(2-methoxyphenyl)methyl]-4-(2-phenylquinoline-4-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2-methoxybenzyl)-4-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.340476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.315457
• LogD (pH = 7.4): 4.602556
• Log P: 4.6077743
• 摩尔折射率: 140.9791 cm^3
• 极化性: 57.332893 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.62
• LOG S: -6.2
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6