7-(cyclobutylmethyl)-2-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 754044
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)c2cc(=O)c(co2)OC)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H26N2O5/c1-26-17-12-27-16(10-15(17)23)18(24)22-9-7-20(13-22)6-3-8-21(19(20)25)11-14-4-2-5-14/h10,12,14H,2-9,11,13H2,1H3
• InChIKey: VFZPUZHVWKAKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(5-methoxy-4-oxopyran-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(5-methoxy-4-oxo-4H-pyran-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90227205
• LogD (pH = 7.4): 0.9022736
• Log P: 0.9022736
• 摩尔折射率: 100.7309 cm^3
• 极化性: 38.10645 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.5
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 4