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

• ChemBase编号: 432557
• 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)N[C@@H](c1ccccc1)C)CCC3
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
• InChI: InChI=1S/C19H24N4O3/c1-12(13-6-3-2-4-7-13)20-19(26)21-14-10-16-18(25)22-9-5-8-15(22)17(24)23(16)11-14/h2-4,6-7,12,14-16H,5,8-11H2,1H3,(H2,20,21,26)/t12-,14+,15+,16+/m1/s1
• InChIKey: XLWWTSRBYOPTPM-OEAJRASXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.747675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.06773897
• LogD (pH = 7.4): 0.06773901
• Log P: 0.067739025
• 摩尔折射率: 94.997 cm^3
• 极化性: 36.877384 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: 1.48
• LOG S: -2.56
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3