2-[(4-methoxyphenyl)amino]-2-methyl-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}propan-1-one

• ChemBase编号: 598865
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)C(Nc2ccc(cc2)OC)(C)C)CC2(CC1)CCN(CC2)C
• Canonical SMILES: COc1ccc(cc1)NC(C(=O)N1CCC2(C1)CCN(CC2)C)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-19(2,21-16-5-7-17(25-4)8-6-16)18(24)23-14-11-20(15-23)9-12-22(3)13-10-20/h5-8,21H,9-15H2,1-4H3
• InChIKey: WFIPPQIFAPLBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)amino]-2-methyl-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}propan-1-one
• IUPAC传统名: 2-[(4-methoxyphenyl)amino]-2-methyl-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}propan-1-one
• 别名: N-[1,1-dimethyl-2-(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]-4-methoxyaniline

理论计算性质

JChem

• Acid pKa: 17.175276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.481864
• LogD (pH = 7.4): 0.024602776
• Log P: 1.8001505
• 摩尔折射率: 102.558 cm^3
• 极化性: 39.20282 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4