(1S,5R)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 549702
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3nc([nH]n3)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C19H24N6O2/c1-13-21-17(23-22-13)7-8-18(26)24-10-14-5-6-16(12-24)25(19(14)27)11-15-4-2-3-9-20-15/h2-4,9,14,16H,5-8,10-12H2,1H3,(H,21,22,23)/t14-,16+/m0/s1
• InChIKey: XQHZZNKQIVIOTH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.13126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23506805
• LogD (pH = 7.4): 0.24564025
• Log P: 0.25364068
• 摩尔折射率: 99.9717 cm^3
• 极化性: 37.965862 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.27
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5