(1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 619717
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)C)N)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H23N5O/c1-13-9-17(22-19(20)21-13)23-11-15-7-8-16(12-23)24(18(15)25)10-14-5-3-2-4-6-14/h2-6,9,15-16H,7-8,10-12H2,1H3,(H2,20,21,22)/t15-,16+/m0/s1
• InChIKey: ZDKUQQFIEZHXGO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-amino-6-methyl-4-pyrimidinyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 17.019346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37715492
• LogD (pH = 7.4): 1.5234048
• Log P: 2.21561
• 摩尔折射率: 98.8596 cm^3
• 极化性: 36.653534 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.24
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3