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

• ChemBase编号: 679125
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C25H30N2O2/c1-16-4-5-17(2)21(14-16)25(28)27-15-22(18-6-8-20(29-3)9-7-18)24-23(27)19-10-12-26(24)13-11-19/h4-9,14,19,22-24H,10-13,15H2,1-3H3/t22-,23+,24+/m0/s1
• InChIKey: KEKDTJHVYNLXOL-RBZQAINGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(2,5-dimethylbenzoyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2,5-dimethylbenzoyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(2,5-dimethylbenzoyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4638712
• LogD (pH = 7.4): 3.2377965
• Log P: 4.0773883
• 摩尔折射率: 116.5237 cm^3
• 极化性: 44.72261 Å^3
• 极化表面积: 32.78 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: 3.8
• LOG S: -5.29
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3