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

• ChemBase编号: 555239
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C24H28N2O3/c1-29-20-7-2-4-16(12-20)13-22(28)26-15-21(18-5-3-6-19(27)14-18)24-23(26)17-8-10-25(24)11-9-17/h2-7,12,14,17,21,23-24,27H,8-11,13,15H2,1H3/t21-,23+,24+/m0/s1
• InChIKey: GVQFCHFNZXPIIC-QPTUXGOLSA-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-(3-methoxyphenyl)ethan-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-(3-methoxyphenyl)ethanone
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(3-methoxyphenyl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.465441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19196914
• LogD (pH = 7.4): 1.9586241
• Log P: 2.545724
• 摩尔折射率: 112.4736 cm^3
• 极化性: 43.84651 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4