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

• ChemBase编号: 831242
• 分子式: C25H32FN3O
• 平均质量: 409.5394832
• 单一同位素质量: 409.25294088
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NC1Cc2c(C1)cccc2)C(C)C
• Canonical SMILES: CC(N1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H32FN3O/c1-17(2)29-16-22(28-21-13-19-8-3-4-9-20(19)14-21)15-24(29)25(30)27-12-11-18-7-5-6-10-23(18)26/h3-10,17,21-22,24,28H,11-16H2,1-2H3,(H,27,30)/t22-,24+/m1/s1
• InChIKey: YBQQIGLDJPQFMT-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.08224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.50337476
• LogD (pH = 7.4): 1.701754
• Log P: 3.92265
• 摩尔折射率: 118.9267 cm^3
• 极化性: 46.161148 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.22
• LOG S: -4.05
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6