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

• ChemBase编号: 506992
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccncc4)C[C@@H](C2)CC3)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)C
• InChI: InChI=1S/C19H23N5O2/c1-13-17(12-22(2)21-13)19(26)24-10-14-3-4-16(24)11-23(9-14)18(25)15-5-7-20-8-6-15/h5-8,12,14,16H,3-4,9-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: NWEZAJHCPNLSGQ-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-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1,3-dimethylpyrazole-4-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-isonicotinoyl-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): 0.108076476
• LogD (pH = 7.4): 0.11103271
• Log P: 0.11107054
• 摩尔折射率: 109.081 cm^3
• 极化性: 36.495346 Å^3
• 极化表面积: 71.33 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: -1.19
• LOG S: -2.07
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2