(2R,3S,6R)-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 492817
• 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)c1ccc(cc1)C)N1CCC2CC1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccncc1
• InChI: InChI=1S/C22H27N3/c1-16-2-4-18(5-3-16)20-15-25(14-17-6-10-23-11-7-17)21-19-8-12-24(13-9-19)22(20)21/h2-7,10-11,19-22H,8-9,12-15H2,1H3/t20-,21-,22-/m1/s1
• InChIKey: GHQVGTPEAKUWMS-YPAWHYETSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(4-methylphenyl)-5-(4-pyridinylmethyl)-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): -0.6781967
• LogD (pH = 7.4): 0.48801872
• Log P: 3.1473699
• 摩尔折射率: 102.5333 cm^3
• 极化性: 40.038834 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -1.58
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3