(1R,3S,5S)-N-cyclohexyl-N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

• ChemBase编号: 326111
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(noc1CN([C@@H]1C[C@H]2N([C@@H](C1)CC2)C)C1CCCCC1)c1occc1
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)N(C1CCCCC1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C21H30N4O2/c1-24-16-9-10-17(24)13-18(12-16)25(15-6-3-2-4-7-15)14-20-22-21(23-27-20)19-8-5-11-26-19/h5,8,11,15-18H,2-4,6-7,9-10,12-14H2,1H3/t16-,17+,18+
• InChIKey: ZMJLLDQMRLPGMW-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-N-cyclohexyl-N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
• IUPAC传统名: (1R,3S,5S)-N-cyclohexyl-N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
• 别名: (3-endo)-N-cyclohexyl-N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6785606
• LogD (pH = 7.4): 1.0529578
• Log P: 3.5300977
• 摩尔折射率: 115.6925 cm^3
• 极化性: 41.087147 Å^3
• 极化表面积: 58.54 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: 3.21
• LOG S: -3.64
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 5