ethyl 4-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperazine-1-carboxylate

• ChemBase编号: 350627
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)OCC)CCN(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H31N3O4/c1-2-32-24(31)28-15-13-27(14-16-28)23(30)10-12-25(11-9-22(29)26-25)18-19-7-8-20-5-3-4-6-21(20)17-19/h3-8,17H,2,9-16,18H2,1H3,(H,26,29)
• InChIKey: XZYIIKPDVOLHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperazine-1-carboxylate
• 别名: ethyl 4-{3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.313527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.100717
• LogD (pH = 7.4): 2.1007173
• Log P: 2.1007173
• 摩尔折射率: 121.4836 cm^3
• 极化性: 48.30898 Å^3
• 极化表面积: 78.95 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: 3.49
• LOG S: -4.11
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5