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

• ChemBase编号: 418361
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: C1(=O)N([C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)C(C)C)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C16H24N4O/c1-11(2)15-17-6-12(7-18-15)8-20-9-13-4-5-14(10-20)19(3)16(13)21/h6-7,11,13-14H,4-5,8-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: ZIOWAYUZFTVYNZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-methyl-3-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-[(2-isopropylpyrimidin-5-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-[(2-isopropylpyrimidin-5-yl)methyl]-6-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): -0.9922149
• LogD (pH = 7.4): 0.7764881
• Log P: 1.4427217
• 摩尔折射率: 82.6355 cm^3
• 极化性: 31.834145 Å^3
• 极化表面积: 49.33 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: 0.18
• LOG S: -2.77
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3