(2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 553081
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H28N2O/c1-2-18-8-9-19(25-18)14-24-15-20(16-6-4-3-5-7-16)22-21(24)17-10-12-23(22)13-11-17/h3-9,17,20-22H,2,10-15H2,1H3/t20-,21-,22-/m1/s1
• InChIKey: HHWQQXRZFKOKJH-YPAWHYETSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(5-ethyl-2-furyl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.06532876
• LogD (pH = 7.4): 1.0534676
• Log P: 3.6339514
• 摩尔折射率: 101.7136 cm^3
• 极化性: 39.618664 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: 3.83
• LOG S: -3.92
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4