(1R,2S,6R,7S)-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 353027
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2CC[C@@H]3CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H23N3O/c21-17(16-7-15(18-19-16)12-5-6-12)20-8-13-10-1-2-11(4-3-10)14(13)9-20/h7,10-14H,1-6,8-9H2,(H,18,19)/t10-,11+,13-,14+
• InChIKey: ZMTGZEJNJSRYCP-WVKUQDAKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• LogD (pH = 7.4): 2.0758734
• Log P: 2.0780566
• 摩尔折射率: 81.6644 cm^3
• 极化性: 30.925653 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.687019
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0779395

Provided by Chembridge

• Log P: 1.79
• LOG S: -2.81
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1