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

• ChemBase编号: 765849
• 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)CCCn3ncnc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCCn1ncnc1
• InChI: InChI=1S/C19H24N6O2/c26-18(5-3-9-24-14-20-13-22-24)23-10-15-6-7-17(12-23)25(19(15)27)11-16-4-1-2-8-21-16/h1-2,4,8,13-15,17H,3,5-7,9-12H2/t15-,17+/m0/s1
• InChIKey: MNJMJTPHOZALMY-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.31332272
• LogD (pH = 7.4): -0.2956351
• Log P: -0.29540467
• 摩尔折射率: 110.7683 cm^3
• 极化性: 38.043137 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: -1.13
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6