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

• ChemBase编号: 547022
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CCc3nc([nH]n3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H24N6O2/c1-13-21-17(23-22-13)7-8-18(26)25-11-14-5-6-15(25)12-24(10-14)19(27)16-4-2-3-9-20-16/h2-4,9,14-15H,5-8,10-12H2,1H3,(H,21,22,23)/t14-,15+/m0/s1
• InChIKey: MIFTUQTXJANUDZ-LSDHHAIUSA-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-(pyridine-2-carbonyl)-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-(pyridine-2-carbonyl)-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-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4222614
• LogD (pH = 7.4): 0.4153001
• Log P: 0.42307204
• 摩尔折射率: 100.7778 cm^3
• 极化性: 37.764004 Å^3
• 极化表面积: 95.08 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: -0.73
• LOG S: -2.57
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4