3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 566476
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(CC2)C)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C17H27N5O/c1-18-15-14(5-4-8-19-15)16(23)22-12-11-21(3)17(13-22)6-9-20(2)10-7-17/h4-5,8H,6-7,9-13H2,1-3H3,(H,18,19)
• InChIKey: NHUTVMHZAJURCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-N-methylpyridin-2-amine
• 别名: 3-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-N-methylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.85995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3374832
• LogD (pH = 7.4): -1.0229398
• Log P: 0.56849587
• 摩尔折射率: 94.671 cm^3
• 极化性: 35.256546 Å^3
• 极化表面积: 51.71 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.88
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 2