2-(3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 486819
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)Cn3nc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)Cn1ccc(n1)C
• InChI: InChI=1S/C19H23N5O2/c1-14-6-9-23(21-14)13-18(25)24-11-15-2-3-17(24)12-22(10-15)19(26)16-4-7-20-8-5-16/h4-9,15,17H,2-3,10-13H2,1H3/t15-,17+/m0/s1
• InChIKey: DIAJPZLNUDUNJC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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): -0.072264574
• LogD (pH = 7.4): -0.06857623
• Log P: -0.068529055
• 摩尔折射率: 107.9094 cm^3
• 极化性: 36.77832 Å^3
• 极化表面积: 71.33 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: -0.17
• LOG S: -2.94
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3