(1R,5S)-1,3,3-trimethyl-6-{[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 191016
• 分子式: C21H38N2
• 平均质量: 318.53982
• 单一同位素质量: 318.30349923
• SMILES: N1(CN2[C@@H]3C[C@](C2)(CC(C3)(C)C)C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: CC1(C)C[C@@H]2C[C@@](C1)(C)CN2CN1C[C@]2(C[C@@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C21H38N2/c1-18(2)7-16-9-20(5,11-18)13-22(16)15-23-14-21(6)10-17(23)8-19(3,4)12-21/h16-17H,7-15H2,1-6H3/t16-,17+,20-,21+
• InChIKey: ZZXYJYCEOKXSBN-ALFLXDJESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-1,3,3-trimethyl-6-{[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-1,3,3-trimethyl-6-{[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}-6-azabicyclo[3.2.1]octane

登记号

• PubChem SID: 164246926
• PubChem CID: 1388304

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7681383
• LogD (pH = 7.4): 3.0559595
• Log P: 4.7413325
• 摩尔折射率: 97.9667 cm^3
• 极化性: 39.595158 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds