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

• ChemBase编号: 612457
• 分子式: C27H30FN3O2
• 平均质量: 447.5444032
• 单一同位素质量: 447.23220544
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(O)ccc1)Cc1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN[C@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C27H30FN3O2/c28-25-12-5-4-10-22(25)13-14-29-27(33)26-16-23(30-17-21-9-6-11-24(32)15-21)19-31(26)18-20-7-2-1-3-8-20/h1-12,15,23,26,30,32H,13-14,16-19H2,(H,29,33)/t23-,26-/m0/s1
• InChIKey: LGHIKXVZWBUHHB-OZXSUGGESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.553189
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.104413
• LogD (pH = 7.4): 2.7466123
• Log P: 3.8084683
• 摩尔折射率: 128.618 cm^3
• 极化性: 49.87299 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.31
• LOG S: -4.08
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 9