methyl (2S,4R)-4-(2-cyclopropylquinoline-4-amido)-1-(3-phenylpropyl)pyrrolidine-2-carboxylate

• ChemBase编号: 483751
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CCCc2ccccc2)C(=O)OC)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)NC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C28H31N3O3/c1-34-28(33)26-16-21(18-31(26)15-7-10-19-8-3-2-4-9-19)29-27(32)23-17-25(20-13-14-20)30-24-12-6-5-11-22(23)24/h2-6,8-9,11-12,17,20-21,26H,7,10,13-16,18H2,1H3,(H,29,32)/t21-,26+/m1/s1
• InChIKey: VXWSKORLJCKTON-RLWLMLJZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 5.28
• LOG S: -6.58

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.126042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3117743
• LogD (pH = 7.4): 4.322283
• Log P: 4.376766
• 摩尔折射率: 131.0984 cm^3
• 极化性: 52.164257 Å^3
• 极化表面积: 71.53 Å^2