methyl 5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate

• ChemBase编号: 824060
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CCCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H30N2O4/c1-25-17(23)8-3-7-16(22)21-12-10-19(14-21)9-4-11-20(18(19)24)13-15-5-2-6-15/h15H,2-14H2,1H3
• InChIKey: UMZLDHXHWKHXNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
• 别名: methyl 5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0094428
• LogD (pH = 7.4): 1.0094442
• Log P: 1.0094442
• 摩尔折射率: 93.6786 cm^3
• 极化性: 36.759365 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.82
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6