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

• ChemBase编号: 835290
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cnc(nc1)N1CCOCC1
• Canonical SMILES: O1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c1-2-20-16-26(19-3-7-27-8-4-19)14-17(1)13-25(20)15-18-11-22-21(23-12-18)24-5-9-28-10-6-24/h11-12,17,19-20H,1-10,13-16H2/t17-,20-/m1/s1
• InChIKey: FCULQSLKGLUXPS-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-morpholin-4-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.3787484
• LogD (pH = 7.4): -0.39208558
• Log P: 0.93785346
• 摩尔折射率: 111.0611 cm^3
• 极化性: 42.508102 Å^3
• 极化表面积: 53.96 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: 2.25
• LOG S: -2.94
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 4