2-(4-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 451794
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H29FN4O/c1-15-18(13-27(24-15)10-11-28)12-26-14-20(16-2-4-19(23)5-3-16)22-21(26)17-6-8-25(22)9-7-17/h2-5,13,17,20-22,28H,6-12,14H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: PNIWWLZMXWZRNP-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7540102
• LogD (pH = 7.4): -0.42743292
• Log P: 1.8634511
• 摩尔折射率: 119.6526 cm^3
• 极化性: 41.568047 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 1.51
• LOG S: -2.29
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5