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

• ChemBase编号: 719272
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2c(n(nc2)CC)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H28N4O2/c1-3-26-14(2)18(12-23-26)22(28)25-13-19(16-5-4-6-17(27)11-16)21-20(25)15-7-9-24(21)10-8-15/h4-6,11-12,15,19-21,27H,3,7-10,13H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: OCJHOVVQJQTMNU-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-(1-ethyl-5-methylpyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.75
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.43813658
• LogD (pH = 7.4): 1.2998567
• Log P: 1.7270299
• 摩尔折射率: 120.7607 cm^3
• 极化性: 41.453625 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.457706
• 质子受体: 4