(2S,4S)-1-[(4-chlorophenyl)methyl]-4-{[(3,4-difluorophenyl)methyl]amino}-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 416285
• 分子式: C23H28ClF2N3O
• 平均质量: 435.9377264
• 单一同位素质量: 435.18889665
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NCc1cc(c(cc1)F)F)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCc1ccc(c(c1)F)F)CC
• InChI: InChI=1S/C23H28ClF2N3O/c1-3-28(4-2)23(30)22-12-19(27-13-17-7-10-20(25)21(26)11-17)15-29(22)14-16-5-8-18(24)9-6-16/h5-11,19,22,27H,3-4,12-15H2,1-2H3/t19-,22-/m0/s1
• InChIKey: RROPPBMMKHGENC-UGKGYDQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1406248
• LogD (pH = 7.4): 2.7108045
• Log P: 4.1563277
• 摩尔折射率: 116.6846 cm^3
• 极化性: 44.900364 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 5.15
• LOG S: -3.68
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6