3-methyl-8-[(2,4,6-trimethoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 542426
• 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)CCN(Cc1c(cc(cc1OC)OC)OC)CC2)C
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCC2(CC1)OC(=O)N(C2)C)OC
• InChI: InChI=1S/C18H26N2O5/c1-19-12-18(25-17(19)21)5-7-20(8-6-18)11-14-15(23-3)9-13(22-2)10-16(14)24-4/h9-10H,5-8,11-12H2,1-4H3
• InChIKey: WFNTUFDQAWTTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[(2,4,6-trimethoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[(2,4,6-trimethoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-(2,4,6-trimethoxybenzyl)-1-oxa-3,8-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): -0.8023485
• LogD (pH = 7.4): 0.77898496
• Log P: 1.0668641
• 摩尔折射率: 93.2568 cm^3
• 极化性: 36.45869 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: 1.38
• LOG S: -1.93
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5