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

• ChemBase编号: 856778
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C1(=O)N(CC2(O1)CCN(CC(=O)NCc1c(OC)cccc1)CC2)C
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H25N3O4/c1-20-13-18(25-17(20)23)7-9-21(10-8-18)12-16(22)19-11-14-5-3-4-6-15(14)24-2/h3-6H,7-13H2,1-2H3,(H,19,22)
• InChIKey: AFUICPMEMGBOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}acetamide
• 别名: N-(2-methoxybenzyl)-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: 15.158835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2619087
• LogD (pH = 7.4): 0.12243175
• Log P: 0.27692345
• 摩尔折射率: 93.1339 cm^3
• 极化性: 36.30772 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: 1.39
• LOG S: -2.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5