8-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 352551
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)C(Nc1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)NC(C(=O)N1CCC2(CC1)CNC(=O)C2)(C)C
• InChI: InChI=1S/C19H27N3O3/c1-18(2,21-14-4-6-15(25-3)7-5-14)17(24)22-10-8-19(9-11-22)12-16(23)20-13-19/h4-7,21H,8-13H2,1-3H3,(H,20,23)
• InChIKey: XILGDRWXKDBWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{2-[(4-methoxyphenyl)amino]-2-methylpropanoyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.5162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6219533
• LogD (pH = 7.4): 0.6245411
• Log P: 0.62457424
• 摩尔折射率: 97.2868 cm^3
• 极化性: 37.055004 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.25
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4