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

• ChemBase编号: 492151
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2cc(O)ccc2)N2CCC3CC2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C22H28N4O2/c1-3-26-19(11-14(2)23-26)22(28)25-13-18(16-5-4-6-17(27)12-16)21-20(25)15-7-9-24(21)10-8-15/h4-6,11-12,15,18,20-21,27H,3,7-10,13H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: KNORIJIZOZIUGS-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(1-ethyl-3-methyl-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-(2-ethyl-5-methylpyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(1-ethyl-3-methyl-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: 9.4577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5861163
• LogD (pH = 7.4): 1.1518822
• Log P: 1.5788593
• 摩尔折射率: 120.08 cm^3
• 极化性: 41.45347 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.97
• LOG S: -2.22
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3