N-[(2-methoxyphenyl)methyl]-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 864086
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(C(=O)N(CCC2)C)CN(CC(=O)NCc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H27N3O3/c1-21-10-5-8-19(18(21)24)9-11-22(14-19)13-17(23)20-12-15-6-3-4-7-16(15)25-2/h3-4,6-7H,5,8-14H2,1-2H3,(H,20,23)
• InChIKey: YCGHYPGMIWTWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamide
• 别名: N-(2-methoxybenzyl)-2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.301788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.064384
• LogD (pH = 7.4): -0.29058224
• Log P: 0.6035971
• 摩尔折射率: 96.4803 cm^3
• 极化性: 37.433224 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5