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

• ChemBase编号: 848364
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)N(CC(=O)N(C(c2c(OC)cccc2)C)C)CC2(O1)CCNCC2
• Canonical SMILES: COc1ccccc1C(N(C(=O)CN1CC2(OC1=O)CCNCC2)C)C
• InChI: InChI=1S/C19H27N3O4/c1-14(15-6-4-5-7-16(15)25-3)21(2)17(23)12-22-13-19(26-18(22)24)8-10-20-11-9-19/h4-7,14,20H,8-13H2,1-3H3
• InChIKey: AGJBQFORBSOMAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.342577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6630223
• LogD (pH = 7.4): -1.7254359
• Log P: 0.5341266
• 摩尔折射率: 97.1547 cm^3
• 极化性: 38.142845 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.24
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5