1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-one

• ChemBase编号: 725468
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(n[nH]c1CC(=O)N1C[C@H]2N[C@@H](CC1)CC2)c1ccccc1
• Canonical SMILES: O=C(N1CC[C@@H]2N[C@H](C1)CC2)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N5O/c23-16(22-9-8-13-6-7-14(11-22)18-13)10-15-19-17(21-20-15)12-4-2-1-3-5-12/h1-5,13-14,18H,6-11H2,(H,19,20,21)/t13-,14+/m1/s1
• InChIKey: ZXWFJKCSPZYIPJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(5-phenyl-2H-1,2,4-triazol-3-yl)ethanone
• 别名: (1S*,6R*)-3-[(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 8.375002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6409225
• LogD (pH = 7.4): -0.92325336
• Log P: -0.06692278
• 摩尔折射率: 99.2332 cm^3
• 极化性: 34.376366 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.46
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3