3-[(2R,3R,6R)-5-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 605898
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c(n(nc1C)C)C)CN1[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)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H30N4O/c1-14-19(15(2)24(3)23-14)12-26-13-20(17-5-4-6-18(27)11-17)22-21(26)16-7-9-25(22)10-8-16/h4-6,11,16,20-22,27H,7-10,12-13H2,1-3H3/t20-,21+,22+/m0/s1
• InChIKey: GTONYVAWHYTOQJ-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.308719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3306333
• LogD (pH = 7.4): -0.15497324
• Log P: 1.7491211
• 摩尔折射率: 120.2745 cm^3
• 极化性: 41.82358 Å^3
• 极化表面积: 44.53 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: 1.81
• LOG S: -1.83
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 3