(2S,4R)-4-{[(3,4-difluorophenyl)methyl]amino}-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 783078
• 分子式: C27H29F2N3O
• 平均质量: 449.5354664
• 单一同位素质量: 449.227869
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(c(cc1)F)F)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC(c1ccccc1)c1ccccc1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C27H29F2N3O/c1-30-27(33)26-15-22(31-16-19-12-13-24(28)25(29)14-19)17-32(26)18-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-14,22-23,26,31H,15-18H2,1H3,(H,30,33)/t22-,26+/m1/s1
• InChIKey: FHSOQNPHBKPTAN-GJZUVCINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{[(3,4-difluorophenyl)methyl]amino}-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{[(3,4-difluorophenyl)methyl]amino}-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[(3,4-difluorobenzyl)amino]-1-(2,2-diphenylethyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.797372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9282005
• LogD (pH = 7.4): 2.8862014
• Log P: 4.402429
• 摩尔折射率: 126.8075 cm^3
• 极化性: 48.837017 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.74
• LOG S: -3.44
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8