methyl (2S,4S)-4-(2-cyclopropylquinoline-4-amido)-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 646631
• 分子式: C30H29N3O3
• 平均质量: 479.56956
• 单一同位素质量: 479.2208918
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(nc3c2cccc3)C2CC2)C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)cccc2)NC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C30H29N3O3/c1-36-30(35)28-15-23(18-33(28)17-19-10-11-20-6-2-3-7-22(20)14-19)31-29(34)25-16-27(21-12-13-21)32-26-9-5-4-8-24(25)26/h2-11,14,16,21,23,28H,12-13,15,17-18H2,1H3,(H,31,34)/t23-,28-/m0/s1
• InChIKey: HPIIRDVMXGIIJY-FIPFOOKPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1260395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.888232
• LogD (pH = 7.4): 4.6088285
• Log P: 4.6330132
• 摩尔折射率: 138.1926 cm^3
• 极化性: 56.098145 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.72
• LOG S: -6.86
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6