methyl 4-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}benzoate

• ChemBase编号: 832624
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C22H30N2O3/c1-27-20(25)19-8-6-18(7-9-19)14-23-13-11-22(16-23)10-3-12-24(21(22)26)15-17-4-2-5-17/h6-9,17H,2-5,10-16H2,1H3
• InChIKey: LSXSODXRWQQRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}benzoate
• 别名: methyl 4-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23145096
• LogD (pH = 7.4): 1.1945124
• Log P: 3.0951746
• 摩尔折射率: 105.7819 cm^3
• 极化性: 41.073376 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.65
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5