(1S,5R)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 454995
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)C)Cc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C21H32N2O2/c1-16(2)9-10-25-20-8-6-17(11-21(20)24-4)13-23-14-18-5-7-19(15-23)22(3)12-18/h6,8-9,11,18-19H,5,7,10,12-15H2,1-4H3/t18-,19-/m1/s1
• InChIKey: UOTMOVPQUQCNGD-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-{3-methoxy-4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-6-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): -0.5432485
• LogD (pH = 7.4): 1.3736217
• Log P: 3.3777518
• 摩尔折射率: 104.5168 cm^3
• 极化性: 40.67528 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.87
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6