7-[4-(4-methoxyphenyl)butanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 626789
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCCc1ccc(cc1)OC)CCC2)C
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H26N2O4/c1-20-13-19(25-18(20)23)11-4-12-21(14-19)17(22)6-3-5-15-7-9-16(24-2)10-8-15/h7-10H,3-6,11-14H2,1-2H3
• InChIKey: RPTQFJAJPFSTGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(4-methoxyphenyl)butanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[4-(4-methoxyphenyl)butanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[4-(4-methoxyphenyl)butanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0655077
• LogD (pH = 7.4): 2.065508
• Log P: 2.065508
• 摩尔折射率: 93.6921 cm^3
• 极化性: 36.616013 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.73
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5