1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methyl-2-phenylpropan-1-one

• ChemBase编号: 670365
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)C(c1ccccc1)(C)C
• Canonical SMILES: CN1CCN(CC21CCN(CC2)C(=O)C(c1ccccc1)(C)C)C
• InChI: InChI=1S/C20H31N3O/c1-19(2,17-8-6-5-7-9-17)18(24)23-12-10-20(11-13-23)16-21(3)14-15-22(20)4/h5-9H,10-16H2,1-4H3
• InChIKey: UYRYTBMWSJVIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methyl-2-phenylpropan-1-one
• 别名: 1,4-dimethyl-9-(2-methyl-2-phenylpropanoyl)-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0491772
• LogD (pH = 7.4): 0.5538653
• Log P: 2.1480987
• 摩尔折射率: 99.4475 cm^3
• 极化性: 38.930363 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.45
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2