(1R,3s,6r,8S)-4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 487587
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1c(onc1CC1CC1)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: C1[C@@H]2C[C@@H]3C[C@@H]1CN([C@@H](C2)C3)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C17H25N3O/c1-2-11(1)8-16-18-17(21-19-16)10-20-9-14-4-12-3-13(5-14)7-15(20)6-12/h11-15H,1-10H2/t12-,13+,14+,15-
• InChIKey: XLIMUYWWMGWAHL-PYHGIMPFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32567927
• LogD (pH = 7.4): 2.1172447
• Log P: 3.0656185
• 摩尔折射率: 82.1917 cm^3
• 极化性: 31.591375 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.81
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4