2-[(1S,5R)-6-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 432519
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(c(n(nc1)C)C)NC(=O)CN1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(Nc1cnn(c1C)C)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C18H30N6O2/c1-13-16(7-19-22(13)4)20-17(25)11-24-9-14-5-6-15(24)10-23(8-14)12-18(26)21(2)3/h7,14-15H,5-6,8-12H2,1-4H3,(H,20,25)/t14-,15+/m0/s1
• InChIKey: KGFZIEMZQFXXPG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-{[(1,5-dimethylpyrazol-4-yl)carbamoyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[2-(dimethylamino)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-N-(1,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.537824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0762184
• LogD (pH = 7.4): -1.3299742
• Log P: -0.7345254
• 摩尔折射率: 113.9748 cm^3
• 极化性: 38.625008 Å^3
• 极化表面积: 73.71 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.33
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5