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

• ChemBase编号: 776584
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(CN3[C@H]4CN(C[C@@H](C3)CC4)Cc3ccc(cc3)OC)cccc1non2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C22H26N4O2/c1-27-20-9-6-16(7-10-20)11-25-12-17-5-8-19(15-25)26(13-17)14-18-3-2-4-21-22(18)24-28-23-21/h2-4,6-7,9-10,17,19H,5,8,11-15H2,1H3/t17-,19+/m0/s1
• InChIKey: MYDKABNQTAWMFI-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20645997
• LogD (pH = 7.4): 2.2505193
• Log P: 3.248673
• 摩尔折射率: 109.6248 cm^3
• 极化性: 43.25896 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.48
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5