3-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-chloro-2-methylphenyl)urea

• ChemBase编号: 676133
• 分子式: C17H21ClN4O4
• 平均质量: 380.82604
• 单一同位素质量: 380.12513285
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1C)Cl)[C@@H](O)C
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C17H21ClN4O4/c1-8-3-4-10(18)5-12(8)20-17(26)19-11-6-13-15(24)21-14(9(2)23)16(25)22(13)7-11/h3-5,9,11,13-14,23H,6-7H2,1-2H3,(H,21,24)(H2,19,20,26)/t9-,11-,13-,14+/m0/s1
• InChIKey: IVQKEHOHWIUJPP-DTCNJJKHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-chloro-2-methylphenyl)urea
• IUPAC传统名: 3-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-chloro-2-methylphenyl)urea
• 别名: N-(5-chloro-2-methylphenyl)-N'-{(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}urea

理论计算性质

JChem

• Acid pKa: 10.171898
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.15871668
• LogD (pH = 7.4): 0.15807487
• Log P: 0.15872487
• 摩尔折射率: 95.6434 cm^3
• 极化性: 36.433327 Å^3
• 极化表面积: 110.77 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: 4
• Log P: 0.89
• LOG S: -1.94
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 3