(2R,3R,6R)-5-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 378055
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-27-15-20-23-11-16(12-24-20)13-26-14-19(17-5-3-2-4-6-17)22-21(26)18-7-9-25(22)10-8-18/h2-6,11-12,18-19,21-22H,7-10,13-15H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: WCLYLKQFEJFDFO-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4790404
• LogD (pH = 7.4): 0.12614022
• Log P: 2.2056766
• 摩尔折射率: 107.3911 cm^3
• 极化性: 41.713593 Å^3
• 极化表面积: 41.49 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: 1.25
• LOG S: -1.92
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5