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

• ChemBase编号: 500058
• 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(c(c(cc1)OC)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1c(CN[C@@H]2CN([C@@H](C2)C(=O)NCCc2ccccc2F)Cc2ccccc2)ccc(c1OC)OC
• InChI: InChI=1S/C30H36FN3O4/c1-36-27-14-13-23(28(37-2)29(27)38-3)18-33-24-17-26(34(20-24)19-21-9-5-4-6-10-21)30(35)32-16-15-22-11-7-8-12-25(22)31/h4-14,24,26,33H,15-20H2,1-3H3,(H,32,35)/t24-,26-/m0/s1
• InChIKey: HHXGACAUHKDKFP-AHWVRZQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.585165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.118837
• LogD (pH = 7.4): 2.8758388
• Log P: 4.0124097
• 摩尔折射率: 146.0267 cm^3
• 极化性: 56.824554 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: 4.27
• LOG S: -4.28
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9