(2R,3R,6R)-5-(2-cyclopropylpyrimidine-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 669622
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C23H26N4O/c28-23(18-12-24-22(25-13-18)17-6-7-17)27-14-19(15-4-2-1-3-5-15)21-20(27)16-8-10-26(21)11-9-16/h1-5,12-13,16-17,19-21H,6-11,14H2/t19-,20+,21+/m0/s1
• InChIKey: TUGSBDPUCZRELQ-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(2-cyclopropylpyrimidine-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2-cyclopropylpyrimidine-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(2-cyclopropylpyrimidin-5-yl)carbonyl]-3-phenyloctahydro-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): -0.085458584
• LogD (pH = 7.4): 1.6983665
• Log P: 2.467309
• 摩尔折射率: 108.666 cm^3
• 极化性: 41.60102 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3