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

• ChemBase编号: 437272
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H21N3O5/c1-18-10-16(24-15(18)21)6-8-19(9-7-16)14(20)11-4-5-12(22-2)17-13(11)23-3/h4-5H,6-10H2,1-3H3
• InChIKey: PCQDSWFTOYCTPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethoxypyridine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,6-dimethoxypyridine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2,6-dimethoxypyridin-3-yl)carbonyl]-3-methyl-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): 0.5523706
• LogD (pH = 7.4): 0.55237365
• Log P: 0.5523737
• 摩尔折射率: 85.5928 cm^3
• 极化性: 32.60918 Å^3
• 极化表面积: 81.2 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: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.97
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 3