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

• ChemBase编号: 525965
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(C(=O)c2c(ncnc2)CCC)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-2-6-20-18(13-24-15-25-20)23(28)27-14-19(16-7-4-3-5-8-16)22-21(27)17-9-11-26(22)12-10-17/h3-5,7-8,13,15,17,19,21-22H,2,6,9-12,14H2,1H3/t19-,21-,22-/m1/s1
• InChIKey: VLKJSGNDAKBDHU-CEMLEFRQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-phenyl-5-(4-propylpyrimidine-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-phenyl-5-(4-propylpyrimidine-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-phenyl-5-[(4-propyl-5-pyrimidinyl)carbonyl]-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): 0.030904494
• LogD (pH = 7.4): 1.8010262
• Log P: 2.561181
• 摩尔折射率: 110.4618 cm^3
• 极化性: 42.330853 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.06
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4