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

• ChemBase编号: 838679
• 分子式: C30H35ClFN3O4
• 平均质量: 556.0680032
• 单一同位素质量: 555.23001252
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(c(c(cc1)OC)OC)OC)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1c(CN[C@@H]2CN([C@@H](C2)C(=O)NCCc2ccccc2F)Cc2cccc(c2)Cl)ccc(c1OC)OC
• InChI: InChI=1S/C30H35ClFN3O4/c1-37-27-12-11-22(28(38-2)29(27)39-3)17-34-24-16-26(35(19-24)18-20-7-6-9-23(31)15-20)30(36)33-14-13-21-8-4-5-10-25(21)32/h4-12,15,24,26,34H,13-14,16-19H2,1-3H3,(H,33,36)/t24-,26-/m0/s1
• InChIKey: DBFXYXGNFKCUDP-AHWVRZQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022567
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8033633
• LogD (pH = 7.4): 3.4931676
• Log P: 4.616454
• 摩尔折射率: 150.8315 cm^3
• 极化性: 58.701637 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: 4.98
• LOG S: -4.74
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9