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

• ChemBase编号: 333376
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1([C@H](C(=O)N)CCC1)C(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC[C@H]1C(=O)N)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H27N3O3/c24-22(29)19-6-3-13-26(19)21(28)10-12-23(11-9-20(27)25-23)15-16-7-8-17-4-1-2-5-18(17)14-16/h1-2,4-5,7-8,14,19H,3,6,9-13,15H2,(H2,24,29)(H,25,27)/t19-,23?/m0/s1
• InChIKey: XEEKZPUHCAYJQL-HSTJUUNISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.424984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3393985
• LogD (pH = 7.4): 1.3393987
• Log P: 1.3393987
• 摩尔折射率: 109.9832 cm^3
• 极化性: 43.93481 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -1.74
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6