1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 827557
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C22H28N4O2/c27-18-5-2-4-17(11-18)19-14-26(20(28)6-1-3-15-12-23-24-13-15)21-16-7-9-25(10-8-16)22(19)21/h2,4-5,11-13,16,19,21-22,27H,1,3,6-10,14H2,(H,23,24)/t19-,21+,22+/m0/s1
• InChIKey: DFOVTMOMVWIGHZ-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.465009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.448285
• LogD (pH = 7.4): 1.3178579
• Log P: 1.8977791
• 摩尔折射率: 108.8998 cm^3
• 极化性: 41.820797 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 2.23
• LOG S: -3.3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5