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

• ChemBase编号: 645839
• 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)C(C)(C)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C23H32N4O/c1-23(2,3)20-12-17(24-25-20)13-27-14-19(16-5-4-6-18(28)11-16)22-21(27)15-7-9-26(22)10-8-15/h4-6,11-12,15,19,21-22,28H,7-10,13-14H2,1-3H3,(H,24,25)/t19-,21+,22+/m0/s1
• InChIKey: XSKIEFXGZVIQOW-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-[(5-tert-butyl-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-tert-butyl-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-tert-butyl-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: 10.0539465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1647466
• LogD (pH = 7.4): 1.8694087
• Log P: 3.0937922
• 摩尔折射率: 113.3385 cm^3
• 极化性: 43.82984 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 2.73
• LOG S: -2.72
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4