(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(propan-2-yl)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 706376
• 分子式: C24H26FN3OS
• 平均质量: 423.5461432
• 单一同位素质量: 423.17806169
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccnc2c1cccc2)Sc1ccc(cc1)F)C
• InChI: InChI=1S/C24H26FN3OS/c1-16(2)27-24(29)23-13-20(30-19-9-7-18(25)8-10-19)15-28(23)14-17-11-12-26-22-6-4-3-5-21(17)22/h3-12,16,20,23H,13-15H2,1-2H3,(H,27,29)/t20-,23+/m1/s1
• InChIKey: XHHBNTKXZXXZLL-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(propan-2-yl)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-isopropyl-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-N-isopropyl-1-(4-quinolinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.76595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7284526
• LogD (pH = 7.4): 3.4928062
• Log P: 4.1876855
• 摩尔折射率: 120.0445 cm^3
• 极化性: 47.816586 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.05
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5