methyl 4-({1-methoxy-2-oxo-1,8-diazaspiro[4.5]decan-8-yl}methyl)benzoate

• ChemBase编号: 521359
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C2(CCN(CC2)Cc2ccc(C(=O)OC)cc2)CCC1=O)OC
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C18H24N2O4/c1-23-17(22)15-5-3-14(4-6-15)13-19-11-9-18(10-12-19)8-7-16(21)20(18)24-2/h3-6H,7-13H2,1-2H3
• InChIKey: URXZHOXQYWRUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-methoxy-2-oxo-1,8-diazaspiro[4.5]decan-8-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({1-methoxy-2-oxo-1,8-diazaspiro[4.5]decan-8-yl}methyl)benzoate
• 别名: methyl 4-[(1-methoxy-2-oxo-1,8-diazaspiro[4.5]dec-8-yl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1882529
• LogD (pH = 7.4): 0.5856697
• Log P: 1.4736946
• 摩尔折射率: 90.4834 cm^3
• 极化性: 35.146038 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.66
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5