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

• ChemBase编号: 663811
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CN1C(=O)NC(=O)C1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CC(=O)NC1=O
• InChI: InChI=1S/C21H26N4O4/c1-29-15-4-2-13(3-5-15)16-10-25(18(27)12-24-11-17(26)22-21(24)28)19-14-6-8-23(9-7-14)20(16)19/h2-5,14,16,19-20H,6-12H2,1H3,(H,22,26,28)/t16-,19+,20+/m0/s1
• InChIKey: OMQOMBBDPQFMLE-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2R,3R,6R)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[(2R*,3R*,6R*)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.636182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0128608
• LogD (pH = 7.4): -1.2420578
• Log P: -0.49318662
• 摩尔折射率: 105.1545 cm^3
• 极化性: 40.91241 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.9
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4