1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 540208
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C12(N(CCCN(C(=O)CN(Cc3ccncc3)C)C1)C)CCN(CC2)C
• Canonical SMILES: CN(CC(=O)N1CCCN(C2(C1)CCN(CC2)C)C)Cc1ccncc1
• InChI: InChI=1S/C20H33N5O/c1-22-13-7-20(8-14-22)17-25(12-4-11-24(20)3)19(26)16-23(2)15-18-5-9-21-10-6-18/h5-6,9-10H,4,7-8,11-17H2,1-3H3
• InChIKey: UXIPBOUFOGXCQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-N-methyl-2-oxo-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.0747957
• LogD (pH = 7.4): -2.39463
• Log P: -0.32698286
• 摩尔折射率: 106.4002 cm^3
• 极化性: 41.38441 Å^3
• 极化表面积: 42.92 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.84
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 4