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

• ChemBase编号: 567859
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)C)CCC)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CCCc1nc(C)cc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H29N5O2/c1-5-6-16-20-13(2)9-17(21-16)23-10-14-7-8-15(11-23)24(19(14)26)12-18(25)22(3)4/h9,14-15H,5-8,10-12H2,1-4H3/t14-,15+/m0/s1
• InChIKey: QXCXSFASVGFQSP-LSDHHAIUSA-N

名称和登记号

名称

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

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): 0.342517
• LogD (pH = 7.4): 1.5329753
• Log P: 1.627266
• 摩尔折射率: 101.1531 cm^3
• 极化性: 38.125717 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.41
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5