methyl 3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzoate

• ChemBase编号: 397595
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cc(C(=O)OC)ccc2)CC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H22N2O4/c1-19-9-4-7-18(17(19)23)8-10-20(12-18)15(21)13-5-3-6-14(11-13)16(22)24-2/h3,5-6,11H,4,7-10,12H2,1-2H3
• InChIKey: RBKAFZOHWIFYFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzoate
• IUPAC传统名: methyl 3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzoate
• 别名: methyl 3-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2266239
• LogD (pH = 7.4): 1.2266243
• Log P: 1.2266243
• 摩尔折射率: 89.568 cm^3
• 极化性: 33.943535 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.8
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2