1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-[(2,6-dimethylphenyl)amino]propan-1-one

• ChemBase编号: 637079
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)C(Nc2c(cccc2C)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)C(Nc1c(C)cccc1C)C)C
• InChI: InChI=1S/C21H34N4O/c1-16-7-6-8-17(2)19(16)22-18(3)20(26)25-11-9-21(10-12-25)15-23(4)13-14-24(21)5/h6-8,18,22H,9-15H2,1-5H3
• InChIKey: WVRYLZXXESNQFJ-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-[(2,6-dimethylphenyl)amino]propan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-[(2,6-dimethylphenyl)amino]propan-1-one
• 别名: (2,6-dimethylphenyl)[2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-1-methyl-2-oxoethyl]amine

理论计算性质

JChem

• Acid pKa: 16.467484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2397625
• LogD (pH = 7.4): 0.36348245
• Log P: 1.9577183
• 摩尔折射率: 109.9191 cm^3
• 极化性: 41.751186 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: 2.09
• LOG S: -3.6
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3