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

• ChemBase编号: 335408
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C23H32N4O/c1-4-27-16(3)20(15(2)24-27)13-26-14-21(18-6-5-7-19(28)12-18)23-22(26)17-8-10-25(23)11-9-17/h5-7,12,17,21-23,28H,4,8-11,13-14H2,1-3H3/t21-,22+,23+/m0/s1
• InChIKey: HXOQCSFDOJSPBL-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-[(1-ethyl-3,5-dimethyl-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-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(1-ethyl-3,5-dimethyl-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: 10.285176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9663281
• LogD (pH = 7.4): 0.24508967
• Log P: 2.1270251
• 摩尔折射率: 125.0231 cm^3
• 极化性: 43.667114 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.38
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4