3-[(2R,3R,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 653926
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2n[nH]c3c2CCC3)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H26N4O2/c27-15-4-1-3-14(11-15)17-12-26(20-13-7-9-25(10-8-13)21(17)20)22(28)19-16-5-2-6-18(16)23-24-19/h1,3-4,11,13,17,20-21,27H,2,5-10,12H2,(H,23,24)/t17-,20+,21+/m0/s1
• InChIKey: QOHXTYGXSNWAHK-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-[(3R*,3aR*,7aR*)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.455933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1082353
• LogD (pH = 7.4): 1.8306751
• Log P: 2.2091413
• 摩尔折射率: 108.1871 cm^3
• 极化性: 40.734226 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.45
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2