N,N-dimethyl-5-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}pyridin-2-amine

• ChemBase编号: 577242
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: N1([C@H]2CN(Cc3cnc(N(C)C)cc3)CC[C@@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H26N4/c1-18(2)16-7-4-13(10-17-16)11-20-9-8-14-5-6-15(12-20)19(14)3/h4,7,10,14-15H,5-6,8-9,11-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: BFHORNRDMOWXBE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7623222
• LogD (pH = 7.4): -0.4858389
• Log P: 1.8318825
• 摩尔折射率: 84.9828 cm^3
• 极化性: 32.432785 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.29
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3