N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[6-(propan-2-yl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 481834
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(ncn3)C(C)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc(c1)C(C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)15-7-16(20-11-19-15)22-8-13-5-6-14(9-22)23(18(13)25)10-17(24)21(3)4/h7,11-14H,5-6,8-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: YDWICGSFEQFONR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[6-(propan-2-yl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: 2-[(1S,5R)-3-(6-isopropylpyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(6-isopropylpyrimidin-4-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.53281
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6515678
• LogD (pH = 7.4): 0.9963297
• Log P: 1.0031917
• 摩尔折射率: 96.5022 cm^3
• 极化性: 36.36421 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.22
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4