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

• ChemBase编号: 402937
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(c(c(cc1)OC)OC)OC)CCC2)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H26N2O5/c1-19-11-18(25-17(19)21)8-5-9-20(12-18)10-13-6-7-14(22-2)16(24-4)15(13)23-3/h6-7H,5,8-12H2,1-4H3
• InChIKey: UKZBFCWUZXTJDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39677384
• LogD (pH = 7.4): 1.2094837
• Log P: 1.5242671
• 摩尔折射率: 93.036 cm^3
• 极化性: 36.4614 Å^3
• 极化表面积: 60.47 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: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.87
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5