3-{[(1r,4r)-4-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)cyclohexyl]carbamoyl}pyrazine-2-carboxylic acid

• ChemBase编号: 2348
• 分子式: C19H27N5O5S2
• 平均质量: 469.57818
• 单一同位素质量: 469.14536099
• SMILES: CC(=O)NCCSSCCNC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1nccnc1C(=O)O
• Canonical SMILES: CC(=O)NCCSSCCNC(=O)[C@@H]1CC[C@H](CC1)NC(=O)c1nccnc1C(=O)O
• InChI: InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/t13-,14-
• InChIKey: OMSKFAYIWROESZ-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1r,4r)-4-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)cyclohexyl]carbamoyl}pyrazine-2-carboxylic acid
• IUPAC传统名: 3-{[(1r,4r)-4-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)cyclohexyl]carbamoyl}pyrazine-2-carboxylic acid
• 别名: Sp7343-Sp7964

登记号

• PubChem SID: 46506574; 160965799
• PubChem CID: 447450

理论计算性质

JChem

• Acid pKa: 3.742093
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.586627
• LogD (pH = 7.4): -4.11635
• Log P: -0.8282085
• 摩尔折射率: 118.9415 cm^3
• 极化性: 45.66965 Å^3
• 极化表面积: 150.38 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.88
• LOG S: -4.02
• 溶解度: 4.50e-02 g/l

详细说明

DrugBank - DB02620

Drug information: experimental