4-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase编号: 782044
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12c(CN3C[C@@H]4N(CC5CC5)C[C@H](C3)CC4)cccc1non2
• Canonical SMILES: c1cc(CN2C[C@@H]3CC[C@H](C2)N(C3)CC2CC2)c2c(c1)non2
• InChI: InChI=1S/C18H24N4O/c1-2-15(18-17(3-1)19-23-20-18)11-21-8-14-6-7-16(12-21)22(10-14)9-13-4-5-13/h1-3,13-14,16H,4-12H2/t14-,16+/m0/s1
• InChIKey: QAEQCNZSSXLLIZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 4-{[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1671718
• LogD (pH = 7.4): 0.9005044
• Log P: 2.4624484
• 摩尔折射率: 90.491 cm^3
• 极化性: 35.94281 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: 2.46
• LOG S: -2.57
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4