1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 523365
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)Cc2nonc2C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C19H24N4O2/c1-14-18(21-25-20-14)9-19(24)23-12-16-7-8-17(13-23)22(11-16)10-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3/t16-,17-/m1/s1
• InChIKey: AQPADYVLHKRCKM-IAGOWNOFSA-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]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: (1R*,5R*)-6-benzyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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): -1.3228698
• LogD (pH = 7.4): 0.4379528
• Log P: 1.4991482
• 摩尔折射率: 96.0554 cm^3
• 极化性: 36.49386 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.06
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4