(2S,4S)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 375081
• 分子式: C31H33N3O2
• 平均质量: 479.61262
• 单一同位素质量: 479.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C31H33N3O2/c1-2-32-31(35)30-19-26(22-34(30)21-25-13-9-12-24-11-6-7-17-29(24)25)33-20-23-10-8-16-28(18-23)36-27-14-4-3-5-15-27/h3-18,26,30,33H,2,19-22H2,1H3,(H,32,35)/t26-,30-/m0/s1
• InChIKey: XUGFIVOUFMBGES-YZNIXAGQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-{[(3-phenoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(1-naphthylmethyl)-4-[(3-phenoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.551911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7913307
• LogD (pH = 7.4): 3.4768698
• Log P: 5.176159
• 摩尔折射率: 144.4927 cm^3
• 极化性: 57.96523 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.54
• LOG S: -5.04
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8