3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-(3-ethylphenyl)urea

• ChemBase编号: 441798
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1)CC)CCC3
• Canonical SMILES: CCc1cccc(c1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C19H24N4O3/c1-2-12-5-3-6-13(9-12)20-19(26)21-14-10-16-18(25)22-8-4-7-15(22)17(24)23(16)11-14/h3,5-6,9,14-16H,2,4,7-8,10-11H2,1H3,(H2,20,21,26)/t14-,15+,16-/m0/s1
• InChIKey: QBJUNZQRHBTCMC-XHSDSOJGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-(3-ethylphenyl)urea
• IUPAC传统名: 3-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-(3-ethylphenyl)urea
• 别名: N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-N'-(3-ethylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.551579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9022494
• LogD (pH = 7.4): 0.9022491
• Log P: 0.9022494
• 摩尔折射率: 97.1662 cm^3
• 极化性: 36.792824 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.57
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2