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

• ChemBase编号: 446425
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cnc(nc1)c1c(C)cccc1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C22H28N4O/c1-3-10-26-19-9-8-18(22(26)27)14-25(15-19)13-17-11-23-21(24-12-17)20-7-5-4-6-16(20)2/h4-7,11-12,18-19H,3,8-10,13-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: DNFDGJFYDFKOSW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-6-propyl-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): 1.074577
• LogD (pH = 7.4): 2.831327
• Log P: 3.44323
• 摩尔折射率: 118.5346 cm^3
• 极化性: 42.12382 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.58
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5