4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-2-yl]-2-chloro-3-methylbenzonitrile

• ChemBase编号: 4937
• 分子式: C14H12ClN3O3
• 平均质量: 305.71638
• 单一同位素质量: 305.05671894
• SMILES: Clc1c(c(ccc1C#N)N1C(=O)N2[C@@H]([C@@H](CC2)O)C1=O)C
• Canonical SMILES: N#Cc1ccc(c(c1Cl)C)N1C(=O)[C@H]2N(C1=O)CC[C@H]2O
• InChI: InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
• InChIKey: KEJORAMIZFOODM-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-2-yl]-2-chloro-3-methylbenzonitrile
• IUPAC传统名: 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydropyrrolo[1,2-c]imidazolidin-2-yl]-2-chloro-3-methylbenzonitrile
• 别名: 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE

登记号

• PubChem SID: 160968369; 99443757
• PubChem CID: 9882972

理论计算性质

JChem

• Acid pKa: 12.265294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0987084
• LogD (pH = 7.4): 1.0987025
• Log P: 1.0987085
• 摩尔折射率: 74.7889 cm^3
• 极化性: 28.552452 Å^3
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.0
• LOG S: -2.45
• 溶解度: 1.09e+00 g/l

详细说明

DrugBank - DB07286

Drug information: experimental