methyl 6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidine-4-carboxylate

• ChemBase编号: 749792
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1cc(C(=O)OC)ncn1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc(c1)C(=O)OC
• InChI: InChI=1S/C22H26N4O3/c1-28-16-5-3-14(4-6-16)17-12-26(19-11-18(22(27)29-2)23-13-24-19)20-15-7-9-25(10-8-15)21(17)20/h3-6,11,13,15,17,20-21H,7-10,12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: SSAVNGXQTAMYCY-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.1665649
• LogD (pH = 7.4): 1.5822451
• Log P: 2.7208712
• 摩尔折射率: 110.6292 cm^3
• 极化性: 42.060757 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.21
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5