1-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 626984
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CN1C(=O)NC(=O)C1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H24N4O4/c25-14-3-1-2-13(8-14)15-9-24(17(27)11-23-10-16(26)21-20(23)28)18-12-4-6-22(7-5-12)19(15)18/h1-3,8,12,15,18-19,25H,4-7,9-11H2,(H,21,26,28)/t15-,18+,19+/m0/s1
• InChIKey: CAQRCVCDKUZGFU-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.244195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9788518
• LogD (pH = 7.4): -1.2172604
• Log P: -0.7451208
• 摩尔折射率: 100.6722 cm^3
• 极化性: 39.010353 Å^3
• 极化表面积: 93.19 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: 2
• Log P: 0.27
• LOG S: -2.96
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 3