(1S,6R)-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 824887
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(n(cnn1)C(C)C)CN1C(=O)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: CC(n1cnnc1CN1C[C@@H]2CC[C@H](CC1=O)N2)C
• InChI: InChI=1S/C13H21N5O/c1-9(2)18-8-14-16-12(18)7-17-6-11-4-3-10(15-11)5-13(17)19/h8-11,15H,3-7H2,1-2H3/t10-,11+/m1/s1
• InChIKey: WMKSRJODODYXIJ-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9934902
• LogD (pH = 7.4): -3.3995922
• Log P: -0.7678893
• 摩尔折射率: 73.1801 cm^3
• 极化性: 27.736126 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 0.01
• LOG S: -2.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3