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

• ChemBase编号: 214836
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C(=O)O)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C25H27N3O5/c29-21(26-22(24(31)32)17-9-3-1-4-10-17)13-5-2-8-14-27-23(30)20-15-18-11-6-7-12-19(18)16-28(20)25(27)33/h1,3-4,6-7,9-12,20,22H,2,5,8,13-16H2,(H,26,29)(H,31,32)/t20-,22+/m0/s1
• InChIKey: XGRWZWVBRCTRNF-RBBKRZOGSA-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}-2-phenylacetic acid
• IUPAC传统名: (R)-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}(phenyl)acetic acid

登记号

• PubChem SID: 164270746
• PubChem CID: 16405507

理论计算性质

• Acid pKa: 3.973835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1627668
• LogD (pH = 7.4): -0.4764981
• Log P: 2.6973903
• 摩尔折射率: 120.4094 cm^3
• 极化性: 46.56701 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 9
• 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