(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 735030
• 分子式: C28H34FN3O
• 平均质量: 447.5874632
• 单一同位素质量: 447.26859094
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c2c(ccc1)cccc2)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1cccc2c1cccc2)C
• InChI: InChI=1S/C28H34FN3O/c1-20(2)18-32-19-24(31-17-23-11-7-10-21-8-3-5-12-25(21)23)16-27(32)28(33)30-15-14-22-9-4-6-13-26(22)29/h3-13,20,24,27,31H,14-19H2,1-2H3,(H,30,33)/t24-,27-/m0/s1
• InChIKey: UOCFGHOVDYBPHT-IGKIAQTJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-4-[(1-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.132106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3681533
• LogD (pH = 7.4): 2.8614843
• Log P: 4.9947305
• 摩尔折射率: 132.2189 cm^3
• 极化性: 52.74713 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 5.95
• LOG S: -4.9
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 8