(1S,5R)-3-(oxan-4-yl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 614132
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(oc(n1)CN1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)c1ccccc1
• Canonical SMILES: O1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-2-4-17(5-3-1)21-23-22-20(27-21)15-25-13-16-6-7-19(25)14-24(12-16)18-8-10-26-11-9-18/h1-5,16,18-19H,6-15H2/t16-,19+/m0/s1
• InChIKey: AFAPXJVMJGLOFB-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-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): -1.9521794
• LogD (pH = 7.4): 0.07474704
• Log P: 1.3724109
• 摩尔折射率: 116.3019 cm^3
• 极化性: 41.213905 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.54
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4