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

• ChemBase编号: 472928
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2cc(O)ccc2)N2CCC3CC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H28N4O2/c1-3-18-13(2)19(24-23-18)22(28)26-12-17(15-5-4-6-16(27)11-15)21-20(26)14-7-9-25(21)10-8-14/h4-6,11,14,17,20-21,27H,3,7-10,12H2,1-2H3,(H,23,24)/t17-,20+,21+/m0/s1
• InChIKey: ZGJUNCNRYMFMNQ-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11195982
• LogD (pH = 7.4): 1.8567706
• Log P: 2.3088143
• 摩尔折射率: 109.7835 cm^3
• 极化性: 41.45704 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.74
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3