N,N-dimethyl-2-[(1S,5R)-3-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 550899
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N(CC(=O)N(C)C)[C@@H](C2)CC3)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H29N5O3/c1-5-6-14-9-16(22(4)20-14)19(27)23-10-13-7-8-15(11-23)24(18(13)26)12-17(25)21(2)3/h9,13,15H,5-8,10-12H2,1-4H3/t13-,15+/m0/s1
• InChIKey: NMNGZBJDWGOIFZ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-(2-methyl-5-propylpyrazole-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22845249
• LogD (pH = 7.4): -0.22836444
• Log P: -0.22836332
• 摩尔折射率: 112.775 cm^3
• 极化性: 38.464622 Å^3
• 极化表面积: 78.75 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: -1.23
• LOG S: -2.2
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5