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

• ChemBase编号: 775827
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(nnc(o1)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C1CC1
• Canonical SMILES: c1ccc2c(c1)CC(C2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C22H28N4O/c1-2-4-18-10-20(9-17(18)3-1)25-11-15-5-8-19(13-25)26(12-15)14-21-23-24-22(27-21)16-6-7-16/h1-4,15-16,19-20H,5-14H2/t15-,19+/m0/s1
• InChIKey: UTJUXTCDFDGRKV-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2,3-dihydro-1H-inden-2-yl)-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): -1.0180272
• LogD (pH = 7.4): 0.18192773
• Log P: 2.4021053
• 摩尔折射率: 106.9121 cm^3
• 极化性: 40.712223 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: 2.72
• LOG S: -3.17
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4