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

• ChemBase编号: 736211
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1c(noc1CN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C
• InChI: InChI=1S/C18H30N4O/c1-13(2)18-19-17(23-20-18)12-21-8-15-6-7-16(11-21)22(10-15)9-14-4-3-5-14/h13-16H,3-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: YHILWDMHSPKEBG-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.68584 Å^3
• 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): -0.11307065
• LogD (pH = 7.4): 1.7745919
• Log P: 3.1582832
• 摩尔折射率: 92.7841 cm^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: 2.81
• LOG S: -2.91