(1R,2R,6S,7S)-4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 427965
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C15H19N3O2/c19-15(14-8-2-1-3-11(8)16-17-14)18-6-9-10(7-18)13-5-4-12(9)20-13/h9-10,12-13H,1-7H2,(H,16,17)/t9-,10+,12+,13-
• InChIKey: JDBNBGFTLUUARQ-QZHINBJYSA-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}-10-oxa-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}-10-oxa-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)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 13.944795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7655823
• LogD (pH = 7.4): 0.76558614
• Log P: 0.76558626
• 摩尔折射率: 74.6732 cm^3
• 极化性: 27.89879 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: -0.6
• LOG S: -1.99
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 1