2-methyl-2-[(4-methylphenyl)amino]-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one

• ChemBase编号: 759363
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(N1CCC2(CC1)CCOCC2)C(Nc1ccc(cc1)C)(C)C
• Canonical SMILES: O=C(C(Nc1ccc(cc1)C)(C)C)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C20H30N2O2/c1-16-4-6-17(7-5-16)21-19(2,3)18(23)22-12-8-20(9-13-22)10-14-24-15-11-20/h4-7,21H,8-15H2,1-3H3
• InChIKey: LOUQYRQYANOFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[(4-methylphenyl)amino]-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one
• IUPAC传统名: 2-methyl-2-[(4-methylphenyl)amino]-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one
• 别名: N-[1,1-dimethyl-2-(3-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]-4-methylaniline

理论计算性质

JChem

• Acid pKa: 16.517075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6936426
• LogD (pH = 7.4): 2.6942763
• Log P: 2.6942842
• 摩尔折射率: 98.9154 cm^3
• 极化性: 37.61579 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.79
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3