(1S,5R)-6-methyl-3-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 396412
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-24-17-9-8-16(20(24)27)12-25(13-17)14-18-19(15-6-3-2-4-7-15)23-21-22-10-5-11-26(18)21/h2-7,10-11,16-17H,8-9,12-14H2,1H3/t16-,17+/m0/s1
• InChIKey: PKVKGTROBPIDSO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48203236
• LogD (pH = 7.4): 1.1336814
• Log P: 1.4594382
• 摩尔折射率: 105.5187 cm^3
• 极化性: 41.21888 Å^3
• 极化表面积: 53.74 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: 1.58
• LOG S: -3.19
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3