(1S,5R)-6-(furan-3-ylmethyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 493082
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)Cc1cocc1
• Canonical SMILES: c1ccc(cc1)CCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccoc1
• InChI: InChI=1S/C21H28N2O/c1-2-5-18(6-3-1)7-4-11-22-13-19-8-9-21(16-22)23(14-19)15-20-10-12-24-17-20/h1-3,5-6,10,12,17,19,21H,4,7-9,11,13-16H2/t19-,21+/m0/s1
• InChIKey: HQJJUZQDRQUGEH-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(furan-3-ylmethyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(furan-3-ylmethyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-furylmethyl)-3-(3-phenylpropyl)-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): 0.30000293
• LogD (pH = 7.4): 1.4862573
• Log P: 3.929797
• 摩尔折射率: 98.9542 cm^3
• 极化性: 38.591297 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.77
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6