(2R,3R,6R)-3-(4-methylphenyl)-5-[(2-propylpyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 337166
• 分子式: C24H32N4
• 平均质量: 376.53768
• 单一同位素质量: 376.26269704
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1cnc(nc1)CCC
• Canonical SMILES: CCCc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H32N4/c1-3-4-22-25-13-18(14-26-22)15-28-16-21(19-7-5-17(2)6-8-19)24-23(28)20-9-11-27(24)12-10-20/h5-8,13-14,20-21,23-24H,3-4,9-12,15-16H2,1-2H3/t21-,23+,24+/m0/s1
• InChIKey: VFSNDXUZEYFGLM-QPTUXGOLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24978289
• LogD (pH = 7.4): 1.8127246
• Log P: 4.0042624
• 摩尔折射率: 115.2068 cm^3
• 极化性: 44.5781 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.44
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5