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

• ChemBase编号: 634782
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(c(cc(c1)Cl)OC)OC)CC2)C
• Canonical SMILES: COc1c(CN2CCC3(CC2)OC(=O)N(C3)C)cc(cc1OC)Cl
• InChI: InChI=1S/C17H23ClN2O4/c1-19-11-17(24-16(19)21)4-6-20(7-5-17)10-12-8-13(18)9-14(22-2)15(12)23-3/h8-9H,4-7,10-11H2,1-3H3
• InChIKey: PESPTXGDIVYYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(5-chloro-2,3-dimethoxybenzyl)-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): 0.17966251
• LogD (pH = 7.4): 1.636601
• Log P: 1.8285801
• 摩尔折射率: 91.5984 cm^3
• 极化性: 35.82549 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.04
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4