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

• ChemBase编号: 608227
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2cc(=O)c(co2)OC)CC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H28N2O4/c1-25-18-13-26-16(10-17(18)23)12-21-9-7-20(14-21)6-3-8-22(19(20)24)11-15-4-2-5-15/h10,13,15H,2-9,11-12,14H2,1H3
• InChIKey: JFGLEOQNARZFLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(5-methoxy-4-oxopyran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-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): -0.7003525
• LogD (pH = 7.4): 1.0099785
• Log P: 1.4981469
• 摩尔折射率: 100.8996 cm^3
• 极化性: 38.3777 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: 1.91
• LOG S: -3.46
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5