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

• ChemBase编号: 707006
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)c1cc(C(=O)OC)ncn1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-27-21(26)17-11-18(23-13-22-17)25-12-16(14-5-3-2-4-6-14)20-19(25)15-7-9-24(20)10-8-15/h2-6,11,13,15-16,19-20H,7-10,12H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: BIPKQQCDJPVAFX-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11517712
• LogD (pH = 7.4): 1.6028063
• Log P: 2.8785424
• 摩尔折射率: 104.166 cm^3
• 极化性: 39.535492 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.07
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4