1-[(1R,5R)-6-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 436806
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(nc(on1)CN1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1c(Cl)cccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-12(24)22-8-13-6-7-14(10-22)23(9-13)11-17-20-18(21-25-17)15-4-2-3-5-16(15)19/h2-5,13-14H,6-11H2,1H3/t13-,14+/m0/s1
• InChIKey: BGEDXJQLZKJPDP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-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): 1.0869924
• LogD (pH = 7.4): 2.3956397
• Log P: 2.5195577
• 摩尔折射率: 106.9024 cm^3
• 极化性: 37.312847 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.37
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3