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

• ChemBase编号: 604991
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCn3ncnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C19H23N5O2/c25-18(8-9-23-14-20-13-21-23)24-11-15-6-7-17(24)12-22(10-15)19(26)16-4-2-1-3-5-16/h1-5,13-15,17H,6-12H2/t15-,17+/m0/s1
• InChIKey: IWPAZZVMJZJQHM-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56802297
• LogD (pH = 7.4): 0.56826323
• Log P: 0.5682663
• 摩尔折射率: 109.3483 cm^3
• 极化性: 36.87155 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.89
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4