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

• ChemBase编号: 763449
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-3-23-14(2)10-18(20-23)19(24)22-12-15-4-5-17(22)13-21(11-15)16-6-8-25-9-7-16/h10,15-17H,3-9,11-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: HPHIBZQZXGCKQC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-ethyl-5-methylpyrazole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-5-methyl-1H-pyrazol-3-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): -2.2606685
• LogD (pH = 7.4): -0.7586295
• Log P: 1.0197097
• 摩尔折射率: 109.7065 cm^3
• 极化性: 37.486603 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.21
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3