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

• ChemBase编号: 215119
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C(=O)O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C22H21N3O5/c26-18(23-19(21(28)29)14-6-2-1-3-7-14)10-11-24-20(27)17-12-15-8-4-5-9-16(15)13-25(17)22(24)30/h1-9,17,19H,10-13H2,(H,23,26)(H,28,29)/t17-,19+/m0/s1
• InChIKey: XTJNPXYDTGJZSA-PKOBYXMFSA-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}-2-phenylacetic acid
• IUPAC传统名: (R)-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}(phenyl)acetic acid

登记号

• PubChem SID: 164271029
• PubChem CID: 7097155

理论计算性质

• Acid pKa: 3.4034998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5646363
• LogD (pH = 7.4): -1.8824381
• Log P: 1.5195918
• 摩尔折射率: 106.4524 cm^3
• 极化性: 41.064762 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