3-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chloro-2-methylphenyl)urea

• ChemBase编号: 559786
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(c(Cl)ccc1)C)CC
• Canonical SMILES: CC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C17H21ClN4O3/c1-3-12-16(24)22-8-10(7-14(22)15(23)20-12)19-17(25)21-13-6-4-5-11(18)9(13)2/h4-6,10,12,14H,3,7-8H2,1-2H3,(H,20,23)(H2,19,21,25)/t10-,12-,14-/m0/s1
• InChIKey: OWUBKTFIGPVYGW-JKOKRWQUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chloro-2-methylphenyl)urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-ethyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chloro-2-methylphenyl)urea
• 别名: N-(3-chloro-2-methylphenyl)-N'-[(3S,7S,8aS)-3-ethyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

JChem

• Acid pKa: 10.59682
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3115791
• LogD (pH = 7.4): 1.3113377
• Log P: 1.3115822
• 摩尔折射率: 94.2049 cm^3
• 极化性: 35.7636 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 2.05
• LOG S: -2.71
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2