(2R,3S,6R)-5-(2,6-dimethylpyridin-4-yl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 855122
• 分子式: C22H27N3
• 平均质量: 333.46988
• 单一同位素质量: 333.22049788
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)c1cc(nc(c1)C)C
• Canonical SMILES: Cc1cc(cc(n1)C)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3/c1-15-12-19(13-16(2)23-15)25-14-20(17-6-4-3-5-7-17)22-21(25)18-8-10-24(22)11-9-18/h3-7,12-13,18,20-22H,8-11,14H2,1-2H3/t20-,21-,22-/m1/s1
• InChIKey: XTNVQWVXIMOUNY-YPAWHYETSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-(2,6-dimethylpyridin-4-yl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(2,6-dimethylpyridin-4-yl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-(2,6-dimethyl-4-pyridinyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.118827
• LogD (pH = 7.4): -0.29810047
• Log P: 3.063336
• 摩尔折射率: 102.561 cm^3
• 极化性: 39.559788 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.19
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2