2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 541010
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H24N4O/c1-10-15(8-19(2)18-10)17-16(21)9-20-6-13-11-3-4-12(5-11)14(13)7-20/h8,11-14H,3-7,9H2,1-2H3,(H,17,21)/t11-,12+,13-,14+
• InChIKey: STYOBLUNZAFEPB-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.329569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5860982
• LogD (pH = 7.4): 0.17861663
• Log P: 0.88858306
• 摩尔折射率: 94.4229 cm^3
• 极化性: 31.457832 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3