2-(dimethylamino)-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 840198
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)C(c2ccc(cc2)C)N(C)C)CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C20H31N3O/c1-16-5-7-17(8-6-16)18(21(2)3)19(24)23-14-11-20(15-23)9-12-22(4)13-10-20/h5-8,18H,9-15H2,1-4H3
• InChIKey: CCHRTUAQPMZURO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}-2-(4-methylphenyl)ethanone
• 别名: N,N-dimethyl-2-(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)-1-(4-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.040003
• LogD (pH = 7.4): 0.06529299
• Log P: 2.1502879
• 摩尔折射率: 100.023 cm^3
• 极化性: 38.849365 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.18
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3