4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile

• ChemBase编号: 846383
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1ccc(C#N)cc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C24H25N3O2/c1-29-20-8-6-17(7-9-20)21-15-27(22-18-10-12-26(13-11-18)23(21)22)24(28)19-4-2-16(14-25)3-5-19/h2-9,18,21-23H,10-13,15H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: CIYWZNZLDZZILI-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]benzonitrile
• IUPAC传统名: 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]benzonitrile
• 别名: 4-{[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35060352
• LogD (pH = 7.4): 2.122397
• Log P: 2.9066415
• 摩尔折射率: 112.1629 cm^3
• 极化性: 43.014538 Å^3
• 极化表面积: 56.57 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.45
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 3