3-[(2R,3R,6R)-5-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 746355
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2cc(n[nH]2)C2CC2)[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)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H26N4O2/c27-16-3-1-2-15(10-16)17-12-26(20-14-6-8-25(9-7-14)21(17)20)22(28)19-11-18(23-24-19)13-4-5-13/h1-3,10-11,13-14,17,20-21,27H,4-9,12H2,(H,23,24)/t17-,20+,21+/m0/s1
• InChIKey: OFWAQLAGMQSIDW-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.260631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2903404
• LogD (pH = 7.4): 1.4461901
• Log P: 1.7802386
• 摩尔折射率: 107.5146 cm^3
• 极化性: 40.807377 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.39
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3