(1S,5R)-6-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 660231
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-13-17(12-20(2)19-13)18(23)22-10-14-3-4-16(22)11-21(9-14)15-5-7-24-8-6-15/h12,14-16H,3-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: QGMRLLJWZJCCFG-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1,3-dimethylpyrazole-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0955727
• LogD (pH = 7.4): -1.6301029
• Log P: 0.2088603
• 摩尔折射率: 104.7717 cm^3
• 极化性: 35.64412 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.18
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2