3-[(2R,3R,6R)-5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 692098
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2noc(c2)C(C)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C22H27N3O3/c1-13(2)19-11-18(23-28-19)22(27)25-12-17(15-4-3-5-16(26)10-15)21-20(25)14-6-8-24(21)9-7-14/h3-5,10-11,13-14,17,20-21,26H,6-9,12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: GHUFERCXYTWBKR-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5778731
• LogD (pH = 7.4): 2.27421
• Log P: 2.58987
• 摩尔折射率: 107.1743 cm^3
• 极化性: 40.721813 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.62
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3