8-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 575008
• 分子式: C19H27ClN2O4
• 平均质量: 382.88168
• 单一同位素质量: 382.16593503
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(cc(c(c1)OCC)OCC)Cl)CC2)C
• Canonical SMILES: CCOc1cc(CN2CCC3(CC2)OC(=O)N(C3)C)c(cc1OCC)Cl
• InChI: InChI=1S/C19H27ClN2O4/c1-4-24-16-10-14(15(20)11-17(16)25-5-2)12-22-8-6-19(7-9-22)13-21(3)18(23)26-19/h10-11H,4-9,12-13H2,1-3H3
• InChIKey: JZFBADOEWLKLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-chloro-4,5-diethoxybenzyl)-3-methyl-1-oxa-3,8-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): 0.81786305
• LogD (pH = 7.4): 2.32065
• Log P: 2.542196
• 摩尔折射率: 101.0956 cm^3
• 极化性: 39.494453 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.15
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6