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

• ChemBase编号: 781458
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)NCC)Cc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-2-22-21-23-10-17(11-24-21)12-25-14-18-8-9-19(15-25)26(20(18)27)13-16-6-4-3-5-7-16/h3-7,10-11,18-19H,2,8-9,12-15H2,1H3,(H,22,23,24)/t18-,19+/m0/s1
• InChIKey: JDZZQTNXFHMKHV-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29960495
• LogD (pH = 7.4): 1.777092
• Log P: 1.9816473
• 摩尔折射率: 108.3107 cm^3
• 极化性: 40.801376 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.4
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6