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

• ChemBase编号: 764100
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1c(nn(c1)CCO)C
• Canonical SMILES: OCCn1nc(c(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C22H30N4O2/c1-15-18(13-26(23-15)9-10-27)12-25-14-20(17-3-2-4-19(28)11-17)22-21(25)16-5-7-24(22)8-6-16/h2-4,11,13,16,20-22,27-28H,5-10,12,14H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: OAPOCDZXHNFSPM-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-{[1-(2-hydroxyethyl)-3-methyl-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-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-((3R*,3aR*,7aR*)-1-{[1-(2-hydroxyethyl)-3-methyl-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: 10.199011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.168094
• LogD (pH = 7.4): -0.8089116
• Log P: 0.9579995
• 摩尔折射率: 121.4171 cm^3
• 极化性: 42.516945 Å^3
• 极化表面积: 64.76 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: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.02
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 5