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

• ChemBase编号: 858880
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCCn1ncnc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C21H27N5O2/c27-17-4-1-3-16(11-17)18-12-26(19(28)5-2-8-25-14-22-13-23-25)20-15-6-9-24(10-7-15)21(18)20/h1,3-4,11,13-15,18,20-21,27H,2,5-10,12H2/t18-,20+,21+/m0/s1
• InChIKey: CFNAHENZKGMCOH-CEWLAPEOSA-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-1,2,4-triazol-1-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-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 3-{(3R*,3aR*,7aR*)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.465014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5344584
• LogD (pH = 7.4): 0.23178464
• Log P: 0.81170917
• 摩尔折射率: 118.3193 cm^3
• 极化性: 40.947975 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.22
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5