1-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 371630
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](C2)NC(=O)Nc1cc(nn1C)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C19H22N6O3/c1-23-11-17(26)25-10-13(8-15(25)18(23)27)20-19(28)21-16-9-14(22-24(16)2)12-6-4-3-5-7-12/h3-7,9,13,15H,8,10-11H2,1-2H3,(H2,20,21,28)/t13-,15-/m0/s1
• InChIKey: PPYLBKONVGMLRM-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-3-(2-methyl-5-phenylpyrazol-3-yl)urea
• 别名: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.255923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12333522
• LogD (pH = 7.4): -0.123269096
• Log P: -0.123267666
• 摩尔折射率: 113.1586 cm^3
• 极化性: 39.735893 Å^3
• 极化表面积: 99.57 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: 2
• Log P: -0.31
• LOG S: -3.03
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 3