(1S,5R)-3-[3-(1H-pyrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 499686
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3nccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCn1cccn1
• InChI: InChI=1S/C19H23N5O2/c25-18(7-11-23-10-3-9-21-23)22-12-15-5-6-17(14-22)24(19(15)26)13-16-4-1-2-8-20-16/h1-4,8-10,15,17H,5-7,11-14H2/t15-,17+/m0/s1
• InChIKey: YQKFZJJDESPYLO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(1H-pyrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(pyrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(1H-pyrazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08464612
• LogD (pH = 7.4): 0.10222471
• Log P: 0.10245377
• 摩尔折射率: 106.8392 cm^3
• 极化性: 37.06608 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -1.71
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5