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

• ChemBase编号: 215994
• 分子式: C18H21N3O5S
• 平均质量: 391.44144
• 单一同位素质量: 391.12019179
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C18H21N3O5S/c1-27-10-13(17(24)25)19-15(22)6-7-20-16(23)14-8-11-4-2-3-5-12(11)9-21(14)18(20)26/h2-5,13-14H,6-10H2,1H3,(H,19,22)(H,24,25)/t13-,14-/m0/s1
• InChIKey: QCFOQWVNYZAXKH-KBPBESRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271904
• PubChem CID: 7097583

理论计算性质

• Acid pKa: 3.4220798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4789594
• LogD (pH = 7.4): -2.8097408
• Log P: 0.5874878
• 摩尔折射率: 98.9657 cm^3
• 极化性: 38.274464 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 7
• 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