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

• ChemBase编号: 403626
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: n1c(noc1CN1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C17H28N4O/c1-12(2)17-18-16(22-19-17)11-20-7-14-5-6-15(10-20)21(9-14)8-13-3-4-13/h12-15H,3-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: HNEXCVMUYLOTNA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56113154
• LogD (pH = 7.4): 1.313462
• Log P: 2.738044
• 摩尔折射率: 88.1831 cm^3
• 极化性: 33.845203 Å^3

Provided by Chembridge

• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.33