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

• ChemBase编号: 393817
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1c(oc(n1)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C(C)C
• Canonical SMILES: CC(c1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H30N4O/c1-15(2)22-24-23-21(27-22)14-26-12-16-7-8-19(26)13-25(11-16)20-9-17-5-3-4-6-18(17)10-20/h3-6,15-16,19-20H,7-14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: JCIHCWLYQGDWCC-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(5-isopropyl-1,3,4-oxadiazol-2-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): -0.55453485
• LogD (pH = 7.4): 0.64473283
• Log P: 2.8658311
• 摩尔折射率: 108.7143 cm^3
• 极化性: 41.44241 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.96
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4