(2S,4S)-1-benzyl-4-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 391185
• 分子式: C30H36FN3O3
• 平均质量: 505.6235432
• 单一同位素质量: 505.27407025
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)OC)Cc1ccccc1
• Canonical SMILES: COc1c(CN[C@@H]2CN([C@@H](C2)C(=O)NCCc2ccccc2F)Cc2ccccc2)ccc(c1C)OC
• InChI: InChI=1S/C30H36FN3O3/c1-21-28(36-2)14-13-24(29(21)37-3)18-33-25-17-27(34(20-25)19-22-9-5-4-6-10-22)30(35)32-16-15-23-11-7-8-12-26(23)31/h4-14,25,27,33H,15-20H2,1-3H3,(H,32,35)/t25-,27-/m0/s1
• InChIKey: BLPBWZKLUPFKRR-BDYUSTAISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-4-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-4-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-4-[(2,4-dimethoxy-3-methylbenzyl)amino]-N-[2-(2-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.711084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6924485
• LogD (pH = 7.4): 3.4045565
• Log P: 4.683502
• 摩尔折射率: 144.6047 cm^3
• 极化性: 56.068558 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.48
• LOG S: -4.6
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9