2-[methyl(pyridin-4-ylmethyl)amino]-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}ethan-1-one

• ChemBase编号: 421637
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H32N4O/c1-22-12-3-6-20(7-13-22)8-14-24(15-9-20)19(25)17-23(2)16-18-4-10-21-11-5-18/h4-5,10-11H,3,6-9,12-17H2,1-2H3
• InChIKey: OOBFRJKUNGQLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}ethanone
• 别名: N-methyl-2-(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)-2-oxo-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9016728
• LogD (pH = 7.4): -1.8361028
• Log P: 0.9404677
• 摩尔折射率: 102.4356 cm^3
• 极化性: 39.85904 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.03
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4