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

• ChemBase编号: 582033
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(SC)cc1)[C@@H](O)C
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)[C@@H](O)C
• InChI: InChI=1S/C17H22N4O4S/c1-9(22)14-16(24)21-8-11(7-13(21)15(23)20-14)19-17(25)18-10-3-5-12(26-2)6-4-10/h3-6,9,11,13-14,22H,7-8H2,1-2H3,(H,20,23)(H2,18,19,25)/t9-,11-,13-,14+/m0/s1
• InChIKey: XYVQGPJMJAIZSQ-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-[4-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-[4-(methylsulfanyl)phenyl]urea
• 别名: N-{(3R,7S,8aS)-3-[(1S)-1-hydroxyethyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-N'-[4-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 10.523779
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.3305277
• LogD (pH = 7.4): -0.3308133
• Log P: -0.33052406
• 摩尔折射率: 98.5563 cm^3
• 极化性: 37.6242 Å^3
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.49
• LOG S: -1.61
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 3