7-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 711963
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(c(cc1)OC)COC)CCC2)C
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC2(C1)CN(C(=O)O2)C
• InChI: InChI=1S/C18H26N2O4/c1-19-12-18(24-17(19)21)7-4-8-20(13-18)10-14-5-6-16(23-3)15(9-14)11-22-2/h5-6,9H,4,7-8,10-13H2,1-3H3
• InChIKey: JEWXEFZHVDRTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[4-methoxy-3-(methoxymethyl)benzyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52259827
• LogD (pH = 7.4): 1.1985172
• Log P: 1.7153864
• 摩尔折射率: 91.6767 cm^3
• 极化性: 35.768154 Å^3
• 极化表面积: 51.24 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: 1.54
• LOG S: -1.95
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5