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

• ChemBase编号: 562521
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)C
• InChI: InChI=1S/C20H32N4O/c1-22(2)20-6-4-16(11-21-20)12-23-13-17-3-5-19(23)15-24(14-17)18-7-9-25-10-8-18/h4,6,11,17-19H,3,5,7-10,12-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: IFPMNHQMDTVESL-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7230479
• LogD (pH = 7.4): 0.42047793
• Log P: 1.7778634
• 摩尔折射率: 103.5329 cm^3
• 极化性: 39.752247 Å^3
• 极化表面积: 31.84 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: 3.13
• LOG S: -3.38
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4