(2S,4S)-1-benzyl-N-ethyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 630043
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c2c(ccc1OC)cccc2)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C26H31N3O2/c1-3-27-26(30)24-15-21(18-29(24)17-19-9-5-4-6-10-19)28-16-23-22-12-8-7-11-20(22)13-14-25(23)31-2/h4-14,21,24,28H,3,15-18H2,1-2H3,(H,27,30)/t21-,24-/m0/s1
• InChIKey: JFSUSXQFNQWCFL-URXFXBBRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzyl-N-ethyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzyl-N-ethyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-N-ethyl-4-{[(2-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

理论计算性质

Provided by Chembridge

• Log P: 4.36
• LOG S: -3.35
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 124.7151 cm^3
• 极化性: 50.11576 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.437193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35286322
• LogD (pH = 7.4): 1.9519613
• Log P: 3.5182006