9-(2,6-dimethoxybenzoyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 519536
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C(=O)(c1c(OC)cccc1OC)N1CCC2(OCC(=O)N(C2)C)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC2(CC1)OCC(=O)N(C2)C)OC
• InChI: InChI=1S/C18H24N2O5/c1-19-12-18(25-11-15(19)21)7-9-20(10-8-18)17(22)16-13(23-2)5-4-6-14(16)24-3/h4-6H,7-12H2,1-3H3
• InChIKey: SEGRQRNWCYUPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethoxybenzoyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-dimethoxybenzoyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,6-dimethoxybenzoyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.799921
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21228164
• LogD (pH = 7.4): -0.2122816
• Log P: -0.2122816
• 摩尔折射率: 91.9525 cm^3
• 极化性: 35.282726 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.22
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3