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

• ChemBase编号: 667404
• 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)CCn3ncnc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)CCn1ncnc1
• InChI: InChI=1S/C19H23N5O2/c25-18(8-9-23-14-20-13-21-23)22-11-16-6-7-17(12-22)24(19(16)26)10-15-4-2-1-3-5-15/h1-5,13-14,16-17H,6-12H2/t16-,17+/m0/s1
• InChIKey: GSYZDUOXCIYCLZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 0.5518915
• LogD (pH = 7.4): 0.5521316
• Log P: 0.55213463
• 摩尔折射率: 108.6924 cm^3
• 极化性: 37.082085 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: 0.37
• LOG S: -2.09
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5