5-{[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 538763
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1cnc(nc1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C23H31N5O/c1-26(2)23-24-12-16(13-25-23)14-28-15-20(17-4-6-19(29-3)7-5-17)22-21(28)18-8-10-27(22)11-9-18/h4-7,12-13,18,20-22H,8-11,14-15H2,1-3H3/t20-,21+,22+/m0/s1
• InChIKey: JLMFDPMKOVQYLJ-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9979761
• LogD (pH = 7.4): 0.51767296
• Log P: 2.5572693
• 摩尔折射率: 117.1511 cm^3
• 极化性: 44.67614 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.15
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5