methyl (2S,4S)-1-(quinolin-4-ylmethyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 344671
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2sccc2)C1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccnc2c1cccc2)NC(=O)c1cccs1
• InChI: InChI=1S/C21H21N3O3S/c1-27-21(26)18-11-15(23-20(25)19-7-4-10-28-19)13-24(18)12-14-8-9-22-17-6-3-2-5-16(14)17/h2-10,15,18H,11-13H2,1H3,(H,23,25)/t15-,18-/m0/s1
• InChIKey: KFXMBNVVQUACND-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-(quinolin-4-ylmethyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-(quinolin-4-ylmethyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(4-quinolinylmethyl)-4-[(2-thienylcarbonyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.24991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1805248
• LogD (pH = 7.4): 2.6349258
• Log P: 2.6452513
• 摩尔折射率: 106.6416 cm^3
• 极化性: 42.485058 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: 2.7
• LOG S: -4.2
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5