2-hydroxy-1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 586283
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)OC
• InChI: InChI=1S/C18H24N2O3/c1-23-14-4-2-3-13(9-14)15-10-20(16(22)11-21)17-12-5-7-19(8-6-12)18(15)17/h2-4,9,12,15,17-18,21H,5-8,10-11H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: IQSIWRWZTDNLGE-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: 2-[(3R*,3aR*,7aR*)-3-(3-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.630971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0386157
• LogD (pH = 7.4): -0.28092274
• Log P: 0.37912288
• 摩尔折射率: 87.473 cm^3
• 极化性: 34.273327 Å^3
• 极化表面积: 53.01 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: 1.37
• LOG S: -2.68
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3