methyl (2S,4S)-4-(2-cyclopropylquinoline-4-amido)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 363576
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(nc3c2cccc3)C2CC2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)OC)NC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C27H29N3O4/c1-33-20-7-5-6-17(12-20)15-30-16-19(13-25(30)27(32)34-2)28-26(31)22-14-24(18-10-11-18)29-23-9-4-3-8-21(22)23/h3-9,12,14,18-19,25H,10-11,13,15-16H2,1-2H3,(H,28,31)/t19-,25-/m0/s1
• InChIKey: KIBGTGQKVUFXLH-DFBJGRDBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(2-cyclopropylquinoline-4-amido)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(2-cyclopropylquinoline-4-amido)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(2-cyclopropyl-4-quinolinyl)carbonyl]amino}-1-(3-methoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.1260395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1114411
• LogD (pH = 7.4): 3.4784672
• Log P: 3.485865
• 摩尔折射率: 128.2056 cm^3
• 极化性: 51.05885 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: 4.46
• LOG S: -5.51
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6