N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-chlorothiophene-2-carboxamide

• ChemBase编号: 685462
• 分子式: C19H18ClN3O4S
• 平均质量: 419.88192
• 单一同位素质量: 419.07065475
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(ccs1)Cl)C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1sccc1Cl
• InChI: InChI=1S/C19H18ClN3O4S/c20-13-5-6-28-16(13)18(26)21-11-8-15-17(25)22-14(19(27)23(15)9-11)7-10-1-3-12(24)4-2-10/h1-6,11,14-15,24H,7-9H2,(H,21,26)(H,22,25)/t11-,14+,15-/m0/s1
• InChIKey: BPYMAMXCTHLWLN-GLQYFDAESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-chlorothiophene-2-carboxamide
• IUPAC传统名: N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-chlorothiophene-2-carboxamide
• 别名: 3-chloro-N-[(3R,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.385396
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4877015
• LogD (pH = 7.4): 1.4834249
• Log P: 1.4877563
• 摩尔折射率: 103.6682 cm^3
• 极化性: 39.77292 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 0.97
• LOG S: -2.69
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4