1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 461220
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)C(OC)(C)C
• Canonical SMILES: COC(C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)(C)C
• InChI: InChI=1S/C20H28N2O3/c1-20(2,25-3)19(24)22-12-16(14-5-4-6-15(23)11-14)18-17(22)13-7-9-21(18)10-8-13/h4-6,11,13,16-18,23H,7-10,12H2,1-3H3/t16-,17+,18+/m0/s1
• InChIKey: HUKBFYFIYMZODX-RCCFBDPRSA-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]-2-methoxy-2-methylpropan-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]-2-methoxy-2-methylpropan-1-one
• 别名: 3-[(3R*,3aR*,7aR*)-1-(2-methoxy-2-methylpropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.457714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44935134
• LogD (pH = 7.4): 1.2886672
• Log P: 1.7160174
• 摩尔折射率: 96.9491 cm^3
• 极化性: 37.953777 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: 2.05
• LOG S: -2.88
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3