3-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine

• ChemBase编号: 621206
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(Cc2c(nccc2)N)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Nc1ncccc1CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C18H28N4O/c19-18-15(2-1-7-20-18)12-21-10-14-3-4-17(21)13-22(11-14)16-5-8-23-9-6-16/h1-2,7,14,16-17H,3-6,8-13H2,(H2,19,20)/t14-,17-/m1/s1
• InChIKey: ZYCQVGOIZWHTCF-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• 别名: 3-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0891132
• LogD (pH = 7.4): -0.71390563
• Log P: 0.84089357
• 摩尔折射率: 93.8047 cm^3
• 极化性: 36.066967 Å^3
• 极化表面积: 54.62 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.5
• 极化表面积: 54.62 Å^2
• 可自由旋转的化学键: 3