(1S,5R)-3-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 366162
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C1(=O)N([C@H]2CN(c3nc(nc(c3)OC(C)C)N)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C17H27N5O3/c1-11(2)25-15-8-14(19-17(18)20-15)21-9-12-4-5-13(10-21)22(16(12)23)6-7-24-3/h8,11-13H,4-7,9-10H2,1-3H3,(H2,18,19,20)/t12-,13+/m0/s1
• InChIKey: LOBOCXRDNHAEHZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-amino-6-isopropoxypyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-amino-6-isopropoxy-4-pyrimidinyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.34339
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.26202816
• LogD (pH = 7.4): 1.4208739
• Log P: 1.5229604
• 摩尔折射率: 96.6431 cm^3
• 极化性: 35.932014 Å^3
• 极化表面积: 93.81 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.95
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 6