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

• ChemBase编号: 635828
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2cn(nc2)CC)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H26N4O2/c1-2-24-12-16(11-22-24)21(27)25-13-18(15-4-3-5-17(26)10-15)20-19(25)14-6-8-23(20)9-7-14/h3-5,10-12,14,18-20,26H,2,6-9,13H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: MMWVBTJHSOBYFA-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.457359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6250079
• LogD (pH = 7.4): 1.1103312
• Log P: 1.5283624
• 摩尔折射率: 115.611 cm^3
• 极化性: 39.69161 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.26
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3