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

• ChemBase编号: 473850
• 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(c(cc1)OC)cccc2)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C26H31N3O2/c1-3-27-26(30)24-15-21(18-29(24)17-19-9-5-4-6-10-19)28-16-20-13-14-25(31-2)23-12-8-7-11-22(20)23/h4-14,21,24,28H,3,15-18H2,1-2H3,(H,27,30)/t21-,24-/m0/s1
• InChIKey: WYIHRSODQOWMRY-URXFXBBRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.642764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19544537
• LogD (pH = 7.4): 1.431819
• Log P: 3.5182006
• 摩尔折射率: 124.7151 cm^3
• 极化性: 50.119453 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.36
• LOG S: -3.18
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6