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

• ChemBase编号: 669526
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(CC(N3CCOCC3)(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H31N5O2/c1-20(2,25-7-9-27-10-8-25)15-24-13-16-3-4-17(24)14-23(12-16)19(26)18-11-21-5-6-22-18/h5-6,11,16-17H,3-4,7-10,12-15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: FNBINIHVXDORAD-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-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-methyl-2-(4-morpholinyl)propyl]-3-(2-pyrazinylcarbonyl)-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): -3.04592
• LogD (pH = 7.4): -1.3836781
• Log P: 0.1362452
• 摩尔折射率: 104.2661 cm^3
• 极化性: 40.566936 Å^3
• 极化表面积: 61.8 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: 0.04
• LOG S: -3.27
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4