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

• ChemBase编号: 430792
• 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)Cc1c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C23H32N4O/c1-3-9-27-14-19(16(2)24-27)13-26-15-21(18-5-4-6-20(28)12-18)23-22(26)17-7-10-25(23)11-8-17/h4-6,12,14,17,21-23,28H,3,7-11,13,15H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: QCRMYPRDJNKMEM-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-[(3-methyl-1-propyl-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-[(3-methyl-1-propylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(3-methyl-1-propyl-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: 10.199613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59928614
• LogD (pH = 7.4): 0.7589259
• Log P: 2.5268934
• 摩尔折射率: 124.3974 cm^3
• 极化性: 43.746994 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: 2.41
• LOG S: -2.44
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5