(2R,3S,6R)-5-(2,4-dimethylpyrimidine-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 551366
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-14-18(12-23-15(2)24-14)22(27)26-13-19(16-6-4-3-5-7-16)21-20(26)17-8-10-25(21)11-9-17/h3-7,12,17,19-21H,8-11,13H2,1-2H3/t19-,20-,21-/m1/s1
• InChIKey: NVMFGSZRGZHDAR-NJDAHSKKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-(2,4-dimethylpyrimidine-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(2,4-dimethylpyrimidine-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6211315
• LogD (pH = 7.4): 1.1647236
• Log P: 1.9528396
• 摩尔折射率: 105.8583 cm^3
• 极化性: 40.41149 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2