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

• ChemBase编号: 648798
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)c2c(nc(nc2)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)c1cnc(nc1C)C
• InChI: InChI=1S/C23H28N4O2/c1-14-19(12-24-15(2)25-14)23(28)27-13-20(16-4-6-18(29-3)7-5-16)22-21(27)17-8-10-26(22)11-9-17/h4-7,12,17,20-22H,8-11,13H2,1-3H3/t20-,21+,22+/m0/s1
• InChIKey: YMARKBFLYGIDTR-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.68418646
• LogD (pH = 7.4): 1.0855992
• Log P: 1.7567555
• 摩尔折射率: 112.3215 cm^3
• 极化性: 42.92922 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.44
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3