methyl 4-({[(3S,5S)-1-[(3-chlorophenyl)methyl]-5-{[2-(2-fluorophenyl)ethyl]carbamoyl}pyrrolidin-3-yl]amino}methyl)benzoate

• ChemBase编号: 823549
• 分子式: C29H31ClFN3O3
• 平均质量: 524.0261432
• 单一同位素质量: 523.20379777
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1ccc(C(=O)OC)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN[C@H]1C[C@H](N(C1)Cc1cccc(c1)Cl)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C29H31ClFN3O3/c1-37-29(36)23-11-9-20(10-12-23)17-33-25-16-27(34(19-25)18-21-5-4-7-24(30)15-21)28(35)32-14-13-22-6-2-3-8-26(22)31/h2-12,15,25,27,33H,13-14,16-19H2,1H3,(H,32,35)/t25-,27-/m0/s1
• InChIKey: CJWNOVWBUAKRCP-BDYUSTAISA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(3S,5S)-1-[(3-chlorophenyl)methyl]-5-{[2-(2-fluorophenyl)ethyl]carbamoyl}pyrrolidin-3-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[(3S,5S)-1-[(3-chlorophenyl)methyl]-5-{[2-(2-fluorophenyl)ethyl]carbamoyl}pyrrolidin-3-yl]amino}methyl)benzoate
• 别名: methyl 4-({[(3S,5S)-1-(3-chlorobenzyl)-5-({[2-(2-fluorophenyl)ethyl]amino}carbonyl)-3-pyrrolidinyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.261434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0305536
• LogD (pH = 7.4): 3.5017796
• Log P: 5.092945
• 摩尔折射率: 143.4672 cm^3
• 极化性: 55.555927 Å^3
• 极化表面积: 70.67 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: 5.66
• LOG S: -5.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10