(1R,6S)-9-methyl-3-(5-methylpyrazine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 858711
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C14H20N4O/c1-10-7-16-13(8-15-10)14(19)18-6-5-11-3-4-12(9-18)17(11)2/h7-8,11-12H,3-6,9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: DMZSEIRVUZWGQT-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-(5-methylpyrazine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-(5-methylpyrazine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-[(5-methylpyrazin-2-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0863118
• LogD (pH = 7.4): -1.3343384
• Log P: -0.2144752
• 摩尔折射率: 72.6324 cm^3
• 极化性: 27.949667 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.44
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1