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

• ChemBase编号: 601616
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCCn1ncnc1
• InChI: InChI=1S/C20H27N5O/c26-20(7-4-10-25-16-21-15-22-25)24-13-18-8-9-19(14-24)23(12-18)11-17-5-2-1-3-6-17/h1-3,5-6,15-16,18-19H,4,7-14H2/t18-,19-/m1/s1
• InChIKey: PBURESGKIZQGFA-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-[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): -1.4440455
• LogD (pH = 7.4): 0.29031703
• Log P: 1.5003319
• 摩尔折射率: 113.7742 cm^3
• 极化性: 39.22126 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.94
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6