(2R,3S,6R)-5-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 500186
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(c2c3c(nc(n2)C)onc3C)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C22H25N5O/c1-13-18-21(23-14(2)24-22(18)28-25-13)27-12-17(15-6-4-3-5-7-15)20-19(27)16-8-10-26(20)11-9-16/h3-7,16-17,19-20H,8-12H2,1-2H3/t17-,19-,20-/m1/s1
• InChIKey: ANYOSRUZIOMQGN-MISYRCLQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24246441
• LogD (pH = 7.4): 1.9356931
• Log P: 3.4451776
• 摩尔折射率: 109.4509 cm^3
• 极化性: 41.479378 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.57
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2