3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 719628
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H23N7O/c1-12-20-15(22-21-12)4-5-17(25)24-10-13-2-3-14(24)11-23(9-13)16-8-18-6-7-19-16/h6-8,13-14H,2-5,9-11H2,1H3,(H,20,21,22)/t13-,14+/m0/s1
• InChIKey: ZFKHCHRDCSTJST-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3812173
• LogD (pH = 7.4): 0.3743516
• Log P: 0.38212475
• 摩尔折射率: 94.8632 cm^3
• 极化性: 35.163944 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.93
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4