(1S,5R)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 437345
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1([C@H]2CN(Cc3oc(cc3)C)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O/c1-16-7-10-20(23-16)15-21-11-18-8-9-19(14-21)22(13-18)12-17-5-3-2-4-6-17/h2-7,10,18-19H,8-9,11-15H2,1H3/t18-,19+/m0/s1
• InChIKey: BJDSHFWQQDAKMZ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(5-methyl-2-furyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.3995553
• LogD (pH = 7.4): 1.5885506
• Log P: 3.3161294
• 摩尔折射率: 94.6254 cm^3
• 极化性: 36.743694 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.18
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4