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

• ChemBase编号: 351481
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C25H30N2O2/c1-16-12-17(2)14-20(13-16)25(28)27-15-22(18-4-6-21(29-3)7-5-18)24-23(27)19-8-10-26(24)11-9-19/h4-7,12-14,19,22-24H,8-11,15H2,1-3H3/t22-,23+,24+/m0/s1
• InChIKey: GNINYODMWLGQHQ-RBZQAINGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(3,5-dimethylbenzoyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(3,5-dimethylbenzoyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(3,5-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): 1.4577863
• LogD (pH = 7.4): 3.2318034
• Log P: 4.0773883
• 摩尔折射率: 116.5237 cm^3
• 极化性: 44.72206 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