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

• ChemBase编号: 839421
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CN1C(=O)NCC1=O
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C21H26N4O3/c1-13-2-4-14(5-3-13)16-11-24(18(27)12-25-17(26)10-22-21(25)28)19-15-6-8-23(9-7-15)20(16)19/h2-5,15-16,19-20H,6-12H2,1H3,(H,22,28)/t16-,19-,20-/m1/s1
• InChIKey: WMDPKWAJAZOFEM-NSISKUIASA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[(3S*,3aR*,7aR*)-3-(4-methylphenyl)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: 12.240029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.493126
• LogD (pH = 7.4): -0.7344356
• Log P: 0.3422482
• 摩尔折射率: 103.7325 cm^3
• 极化性: 40.13483 Å^3
• 极化表面积: 72.96 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: 1.34
• LOG S: -3.13
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3