(1R,6S)-9-methyl-3-[4-(pyridin-3-yl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 489597
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(N2C[C@@H]3N([C@H](CC2)CC3)C)nc(c2cnccc2)ccn1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H21N5/c1-21-14-4-5-15(21)12-22(10-7-14)17-19-9-6-16(20-17)13-3-2-8-18-11-13/h2-3,6,8-9,11,14-15H,4-5,7,10,12H2,1H3/t14-,15+/m0/s1
• InChIKey: UIPIQZHNAXTNQA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[4-(pyridin-3-yl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-[4-(pyridin-3-yl)pyrimidin-2-yl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[4-(3-pyridinyl)-2-pyrimidinyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1856469
• LogD (pH = 7.4): 0.3797095
• Log P: 2.0843794
• 摩尔折射率: 87.5011 cm^3
• 极化性: 34.558678 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 2.38
• LOG S: -2.35
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2