N-methyl-3-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}pyridin-2-amine

• ChemBase编号: 856224
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCCC2(CC1)CCN(CC2)C
• InChI: InChI=1S/C18H28N4O/c1-19-16-15(5-3-10-20-16)17(23)22-11-4-6-18(9-14-22)7-12-21(2)13-8-18/h3,5,10H,4,6-9,11-14H2,1-2H3,(H,19,20)
• InChIKey: QYWJAIAANUAPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-3-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}pyridin-2-amine
• 别名: N-methyl-3-[(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.863707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7815764
• LogD (pH = 7.4): -0.66192997
• Log P: 1.8959062
• 摩尔折射率: 95.5718 cm^3
• 极化性: 35.570568 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.31
• LOG S: -3.48
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2