(1R,5R)-6-(cyclopropylmethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 457701
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)oc(nn1)C
• Canonical SMILES: Cc1nnc(o1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C14H22N4O/c1-10-15-16-14(19-10)18-8-12-4-5-13(9-18)17(7-12)6-11-2-3-11/h11-13H,2-9H2,1H3/t12-,13-/m1/s1
• InChIKey: WRUVRQZNWFRLAA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-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): -2.0834916
• LogD (pH = 7.4): -0.44904202
• Log P: 1.0678271
• 摩尔折射率: 75.1397 cm^3
• 极化性: 27.949709 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 0.91
• LOG S: -0.88
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3