(2R)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 215066
• 分子式: C22H29N3O5S
• 平均质量: 447.54776
• 单一同位素质量: 447.18279204
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C22H29N3O5S/c1-31-12-10-17(21(28)29)23-19(26)9-3-2-6-11-24-20(27)18-13-15-7-4-5-8-16(15)14-25(18)22(24)30/h4-5,7-8,17-18H,2-3,6,9-14H2,1H3,(H,23,26)(H,28,29)/t17-,18+/m1/s1
• InChIKey: WNACZQYSHMQHPZ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2R)-2-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164270976
• PubChem CID: 16405710

理论计算性质

• Acid pKa: 4.1410136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6064793
• LogD (pH = 7.4): -1.0915653
• Log P: 1.9811535
• 摩尔折射率: 117.6341 cm^3
• 极化性: 45.594234 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds