(1R,2R,6S,7S)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 789676
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H21N3O/c20-16(15-11-2-1-3-14(11)17-18-15)19-7-12-9-4-5-10(6-9)13(12)8-19/h9-10,12-13H,1-8H2,(H,17,18)/t9-,10+,12-,13+
• InChIKey: AFSDWCXNRKBJMB-NIFPGPBJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 13.945487
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.959946
• LogD (pH = 7.4): 1.9599497
• Log P: 1.95995
• 摩尔折射率: 77.7359 cm^3
• 极化性: 29.014812 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.29
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1