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

• ChemBase编号: 394565
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CCCn3ncnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C20H25N5O2/c26-19(7-4-10-24-15-21-14-22-24)25-12-16-8-9-18(25)13-23(11-16)20(27)17-5-2-1-3-6-17/h1-3,5-6,14-16,18H,4,7-13H2/t16-,18+/m0/s1
• InChIKey: PIKRPPFZYQFLHV-FUHWJXTLSA-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]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (1S*,5R*)-3-benzoyl-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): 0.85668176
• LogD (pH = 7.4): 0.8569244
• Log P: 0.8569275
• 摩尔折射率: 114.1033 cm^3
• 极化性: 38.70774 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: -0.01
• LOG S: -3.18
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5