(1S,5R)-6-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 612641
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cnc(nc1)c1occc1
• Canonical SMILES: O1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H28N4O2/c1-2-20(27-7-1)21-22-10-17(11-23-21)14-24-12-16-3-4-19(24)15-25(13-16)18-5-8-26-9-6-18/h1-2,7,10-11,16,18-19H,3-6,8-9,12-15H2/t16-,19-/m1/s1
• InChIKey: ROHYGAKLOTWIAZ-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(2-furyl)pyrimidin-5-yl]methyl}-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6742318
• LogD (pH = 7.4): 0.3686241
• Log P: 1.694819
• 摩尔折射率: 115.414 cm^3
• 极化性: 41.19061 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.29
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4