1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methyl-2-[(4-methylphenyl)amino]propan-1-one

• ChemBase编号: 739091
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)C(Nc1ccc(cc1)C)(C)C
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)C(Nc1ccc(cc1)C)(C)C)C
• InChI: InChI=1S/C21H34N4O/c1-17-6-8-18(9-7-17)22-20(2,3)19(26)25-12-10-21(11-13-25)16-23(4)14-15-24(21)5/h6-9,22H,10-16H2,1-5H3
• InChIKey: IYYXALJTQVIWDF-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-[(4-methylphenyl)amino]propan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-methyl-2-[(4-methylphenyl)amino]propan-1-one
• 别名: N-[2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-1,1-dimethyl-2-oxoethyl]-4-methylaniline

理论计算性质

JChem

• Acid pKa: 16.517075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3207767
• LogD (pH = 7.4): 0.28282246
• Log P: 1.8770627
• 摩尔折射率: 109.5912 cm^3
• 极化性: 41.828674 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 1.98
• LOG S: -3.5
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3