(2R,3S,6R)-5-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 743921
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@H](C2)c2ccccc2)N2CCC3CC2)nc2n(c1)CCNC2
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C22H27N5O/c28-22(18-14-26-11-8-23-12-19(26)24-18)27-13-17(15-4-2-1-3-5-15)21-20(27)16-6-9-25(21)10-7-16/h1-5,14,16-17,20-21,23H,6-13H2/t17-,20-,21-/m1/s1
• InChIKey: RVVFWDIASJNXGH-DUXKGJEZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-phenyl-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)-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: 1
• LogD (pH = 5.5): -2.5466166
• LogD (pH = 7.4): 0.26821253
• Log P: 1.1592634
• 摩尔折射率: 108.0636 cm^3
• 极化性: 41.730164 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 0.69
• LOG S: -2.54
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2