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

• ChemBase编号: 609497
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(c2nc(nc(c2)C)N(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)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C23H31N5O/c1-15-13-20(25-23(24-15)26(2)3)28-14-19(16-5-7-18(29-4)8-6-16)22-21(28)17-9-11-27(22)12-10-17/h5-8,13,17,19,21-22H,9-12,14H2,1-4H3/t19-,21+,22+/m0/s1
• InChIKey: GEWFRDAEXGMXHD-KSEOMHKRSA-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]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine
• IUPAC传统名: 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine
• 别名: 4-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N,N,6-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.024539
• LogD (pH = 7.4): 1.8524373
• Log P: 3.449744
• 摩尔折射率: 117.942 cm^3
• 极化性: 44.206306 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.72
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4