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

• ChemBase编号: 459648
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(noc1CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)19-21-18(25-22-19)13-24-10-15-6-7-17(24)12-23(9-15)11-16-5-3-4-8-20-16/h3-5,8,14-15,17H,6-7,9-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: FRYLNPRQWNWBFH-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30812657
• LogD (pH = 7.4): 2.1077352
• Log P: 2.635769
• 摩尔折射率: 98.1746 cm^3
• 极化性: 37.74174 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -0.53
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5