3-[(2R,3R,6R)-5-(2,4-dimethylpyrimidine-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 736591
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C22H26N4O2/c1-13-18(11-23-14(2)24-13)22(28)26-12-19(16-4-3-5-17(27)10-16)21-20(26)15-6-8-25(21)9-7-15/h3-5,10-11,15,19-21,27H,6-9,12H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: KSRAMPRTJXFRNM-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(2,4-dimethylpyrimidine-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-(2,4-dimethylpyrimidine-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(2,4-dimethylpyrimidin-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.455863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5883251
• LogD (pH = 7.4): 1.1400584
• Log P: 1.5158298
• 摩尔折射率: 107.8392 cm^3
• 极化性: 41.01763 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 0.96
• LOG S: -2.2
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2