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

• ChemBase编号: 347630
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C)C
• InChI: InChI=1S/C19H33N5O/c1-14(2)7-16-8-17(21-20-16)11-24-10-15-5-6-18(24)12-23(9-15)13-19(25)22(3)4/h8,14-15,18H,5-7,9-13H2,1-4H3,(H,20,21)/t15-,18+/m0/s1
• InChIKey: ICJQEDXPWXAENV-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3244501
• LogD (pH = 7.4): 0.45730388
• Log P: 1.2895685
• 摩尔折射率: 102.1609 cm^3
• 极化性: 39.3227 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.93
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6