(1R,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 835957
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(c2nccnc2)C[C@@H]2N(CC(N3CCOCC3)(C)C)C[C@H](C1)CC2
• Canonical SMILES: CC(N1CCOCC1)(CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)C
• InChI: InChI=1S/C19H31N5O/c1-19(2,24-7-9-25-10-8-24)15-23-13-16-3-4-17(23)14-22(12-16)18-11-20-5-6-21-18/h5-6,11,16-17H,3-4,7-10,12-15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: WSORTUZCJMWSSC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-methyl-2-(4-morpholinyl)propyl]-3-(2-pyrazinyl)-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): -2.2286716
• LogD (pH = 7.4): -0.82892025
• Log P: 1.1549039
• 摩尔折射率: 100.5084 cm^3
• 极化性: 38.857132 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.99
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4