methyl 4-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4-oxobutanoate

• ChemBase编号: 840136
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C17H26N2O4/c1-23-15(21)6-5-14(20)19-10-8-17(12-19)7-2-9-18(16(17)22)11-13-3-4-13/h13H,2-12H2,1H3
• InChIKey: ZNMAMIZDRMUKFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.120305546
• LogD (pH = 7.4): 0.1203069
• Log P: 0.120306924
• 摩尔折射率: 84.4766 cm^3
• 极化性: 33.094147 Å^3
• 极化表面积: 66.92 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: 0.68
• LOG S: -2.1
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5