methyl (2S)-1-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 373749
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: N1([C@H](C(=O)OC)CCC1)C(=O)CCC1(NC(=O)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CCC1(CCC(=O)N1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H28N2O4/c1-30-23(29)20-10-5-15-26(20)22(28)12-14-24(13-11-21(27)25-24)16-18-8-4-7-17-6-2-3-9-19(17)18/h2-4,6-9,20H,5,10-16H2,1H3,(H,25,27)/t20-,24?/m0/s1
• InChIKey: DXALLVPPHINOMX-QHELBMECSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.388051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2922351
• LogD (pH = 7.4): 2.2922354
• Log P: 2.2922354
• 摩尔折射率: 112.9301 cm^3
• 极化性: 45.332012 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.1
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6