(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-fluorophenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 556179
• 分子式: C23H27FN2OS
• 平均质量: 398.5366832
• 单一同位素质量: 398.18281271
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(F)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)Sc1ccc(cc1)F)C
• InChI: InChI=1S/C23H27FN2OS/c1-15(2)25-23(27)22-13-21(28-20-9-7-18(24)8-10-20)14-26(22)19-11-16-5-3-4-6-17(16)12-19/h3-10,15,19,21-22H,11-14H2,1-2H3,(H,25,27)/t21-,22+/m1/s1
• InChIKey: VMPDTRPFXPCOFJ-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-fluorophenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-fluorophenyl)sulfanyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-fluorophenyl)thio]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.863709
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.701391
• LogD (pH = 7.4): 3.4731956
• Log P: 4.4183474
• 摩尔折射率: 113.858 cm^3
• 极化性: 43.993332 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.48
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4