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

• ChemBase编号: 554249
• 分子式: C27H25N3O3
• 平均质量: 439.5057
• 单一同位素质量: 439.18959168
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2nc3c(cc2)cccc3)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C27H25N3O3/c1-33-27(32)25-15-21(28-26(31)24-14-13-19-8-3-5-12-23(19)29-24)17-30(25)16-20-10-6-9-18-7-2-4-11-22(18)20/h2-14,21,25H,15-17H2,1H3,(H,28,31)/t21-,25+/m1/s1
• InChIKey: MRBLGFNNYKIIGI-BWKNWUBXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(naphthalen-1-ylmethyl)-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(naphthalen-1-ylmethyl)-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(1-naphthylmethyl)-4-[(2-quinolinylcarbonyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.092451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.213951
• LogD (pH = 7.4): 4.0718017
• Log P: 4.107697
• 摩尔折射率: 125.8299 cm^3
• 极化性: 51.3842 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.13
• LOG S: -5.57
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5