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

• ChemBase编号: 419623
• 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)CCn3nccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)CCn1cccn1
• InChI: InChI=1S/C19H23N5O2/c25-18(6-11-23-10-1-7-21-23)24-13-15-2-3-17(24)14-22(12-15)19(26)16-4-8-20-9-5-16/h1,4-5,7-10,15,17H,2-3,6,11-14H2/t15-,17+/m0/s1
• InChIKey: ZQZGETZKELZYBY-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(pyrazol-1-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[3-(1H-pyrazol-1-yl)propanoyl]-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): 0.034128636
• LogD (pH = 7.4): 0.03707579
• Log P: 0.037113514
• 摩尔折射率: 108.0173 cm^3
• 极化性: 36.856956 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.69
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4