(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-{[(2,4,5-trimethoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 408240
• 分子式: C30H36FN3O4
• 平均质量: 521.6229432
• 单一同位素质量: 521.26898487
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(cc(c(c1)OC)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(OC)c(cc1CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1ccccc1)OC
• InChI: InChI=1S/C30H36FN3O4/c1-36-27-17-29(38-3)28(37-2)15-23(27)18-33-24-16-26(34(20-24)19-21-9-5-4-6-10-21)30(35)32-14-13-22-11-7-8-12-25(22)31/h4-12,15,17,24,26,33H,13-14,16,18-20H2,1-3H3,(H,32,35)/t24-,26-/m0/s1
• InChIKey: HBTKZJKFVRZQFD-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-{[(2,4,5-trimethoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-{[(2,4,5-trimethoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(2,4,5-trimethoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.572862
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1357298
• LogD (pH = 7.4): 2.8979902
• Log P: 4.0124097
• 摩尔折射率: 146.0267 cm^3
• 极化性: 56.822144 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.62
• LOG S: -4.49
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9