2-[(1S,5R)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 717509
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(cc(n3)C)C3CCC3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H29N5O2/c1-13-9-17(14-5-4-6-14)22-20(21-13)24-10-15-7-8-16(11-24)25(19(15)27)12-18(26)23(2)3/h9,14-16H,4-8,10-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: RHDHQDCUMVGMPS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(4-cyclobutyl-6-methylpyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1438301
• LogD (pH = 7.4): 1.1989815
• Log P: 1.1997331
• 摩尔折射率: 103.525 cm^3
• 极化性: 39.243336 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: 1.98
• LOG S: -3.6
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4