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

• ChemBase编号: 456521
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1c(noc1CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C20H27FN4O/c1-14(2)20-22-19(26-23-20)13-25-11-16-5-8-18(25)12-24(10-16)9-15-3-6-17(21)7-4-15/h3-4,6-7,14,16,18H,5,8-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: DTWLYLWOIDSYNY-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-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): 1.1557271
• LogD (pH = 7.4): 3.04137
• Log P: 3.8573961
• 摩尔折射率: 101.0701 cm^3
• 极化性: 38.301033 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.27
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5