(1S,5R)-6-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 644243
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-15-2-5-20-22-19(14-24(20)10-15)21(26)25-12-16-3-4-18(25)13-23(11-16)17-6-8-27-9-7-17/h2,5,10,14,16-18H,3-4,6-9,11-13H2,1H3/t16-,18+/m0/s1
• InChIKey: GGSHWVRGCTWBHP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 6-methyl-2-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8934405
• LogD (pH = 7.4): -0.31772548
• Log P: 1.3352054
• 摩尔折射率: 105.8244 cm^3
• 极化性: 40.025326 Å^3
• 极化表面积: 50.08 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: 3.0
• LOG S: -4.45
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2