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

• ChemBase编号: 641202
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C23H32N4O/c1-15(2)10-18-12-19(25-24-18)13-27-14-21(17-4-3-5-20(28)11-17)23-22(27)16-6-8-26(23)9-7-16/h3-5,11-12,15-16,21-23,28H,6-10,13-14H2,1-2H3,(H,24,25)/t21-,22+,23+/m0/s1
• InChIKey: DHRVVOWIMCBWQG-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.058703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11608269
• LogD (pH = 7.4): 1.8103776
• Log P: 3.0591238
• 摩尔折射率: 113.6184 cm^3
• 极化性: 43.83068 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -2.87
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5