N-[(3,4-dimethoxyphenyl)methyl]-2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}acetamide

• ChemBase编号: 391182
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)NCc1cc(c(cc1)OC)OC)CC2)C
• Canonical SMILES: COc1cc(CNC(=O)CN2CCC3(CC2)OC(=O)N(C3)C)ccc1OC
• InChI: InChI=1S/C19H27N3O5/c1-21-13-19(27-18(21)24)6-8-22(9-7-19)12-17(23)20-11-14-4-5-15(25-2)16(10-14)26-3/h4-5,10H,6-9,11-13H2,1-3H3,(H,20,23)
• InChIKey: YXHAGWBQAWZQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.020438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4863056
• LogD (pH = 7.4): -0.05718384
• Log P: 0.11925218
• 摩尔折射率: 99.5971 cm^3
• 极化性: 38.84824 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.98
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6