methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 462020
• 分子式: C24H21ClF3N3O3
• 平均质量: 491.8900496
• 单一同位素质量: 491.12235389
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccnc2c1cccc2)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C24H21ClF3N3O3/c1-34-23(33)21-11-16(30-22(32)18-10-15(24(26,27)28)6-7-19(18)25)13-31(21)12-14-8-9-29-20-5-3-2-4-17(14)20/h2-10,16,21H,11-13H2,1H3,(H,30,32)/t16-,21-/m0/s1
• InChIKey: ZHJYKCAWQJIUIN-KKSFZXQISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-(4-quinolinylmethyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.342024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5793421
• LogD (pH = 7.4): 4.1965384
• Log P: 4.214263
• 摩尔折射率: 120.5302 cm^3
• 极化性: 46.74527 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: 4.04
• LOG S: -6.2
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5