methyl 4-[({2-[5-oxo-1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]ethyl}amino)methyl]benzoate

• ChemBase编号: 669173
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CC1OCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CC1CCCO1
• InChI: InChI=1S/C20H28N2O4/c1-25-20(24)16-6-4-15(5-7-16)13-21-11-10-17-8-9-19(23)22(17)14-18-3-2-12-26-18/h4-7,17-18,21H,2-3,8-14H2,1H3
• InChIKey: PDERLXHPFBXXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({2-[5-oxo-1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({2-[5-oxo-1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]ethyl}amino)methyl]benzoate
• 别名: methyl 4-[({2-[5-oxo-1-(tetrahydro-2-furanylmethyl)-2-pyrrolidinyl]ethyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6116016
• LogD (pH = 7.4): -0.44333753
• Log P: 1.5459293
• 摩尔折射率: 99.3072 cm^3
• 极化性: 38.820972 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.54
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8