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

• ChemBase编号: 599850
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: O1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H29N5O/c1-2-8-23-21(3-1)22-24-11-18(12-25-22)15-26-13-17-4-5-20(26)16-27(14-17)19-6-9-28-10-7-19/h1-3,8,11-12,17,19-20H,4-7,9-10,13-16H2/t17-,20-/m1/s1
• InChIKey: BQLQATDAIXKPNC-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-pyridin-2-ylpyrimidin-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5781698
• LogD (pH = 7.4): 0.46532902
• Log P: 1.7925689
• 摩尔折射率: 120.4942 cm^3
• 极化性: 43.43208 Å^3
• 极化表面积: 54.38 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: 2.96
• LOG S: -3.49
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4