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

• ChemBase编号: 215176
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@@H](C(=O)O)C(C)C)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C19H23N3O5/c1-11(2)16(18(25)26)20-15(23)7-8-21-17(24)14-9-12-5-3-4-6-13(12)10-22(14)19(21)27/h3-6,11,14,16H,7-10H2,1-2H3,(H,20,23)(H,25,26)/t14-,16+/m0/s1
• InChIKey: BJDWTUXTWLWGOI-GOEBONIOSA-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-methylbutanoic acid
• IUPAC传统名: (2R)-2-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-3-methylbutanoic acid

登记号

• PubChem SID: 164271086
• PubChem CID: 7097175

理论计算性质

• Acid pKa: 3.5201092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9329181
• LogD (pH = 7.4): -2.329862
• Log P: 1.0394218
• 摩尔折射率: 95.584 cm^3
• 极化性: 37.037262 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 6
• 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