methyl (2S)-4-methyl-2-{2-[4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamido}pentanoate

• ChemBase编号: 227076
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: n1(nc(c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)OC)CC(C)C)C(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Cc1nn(C(C)C)c(=O)c2c1cccc2)CC(C)C
• InChI: InChI=1S/C20H27N3O4/c1-12(2)10-17(20(26)27-5)21-18(24)11-16-14-8-6-7-9-15(14)19(25)23(22-16)13(3)4/h6-9,12-13,17H,10-11H2,1-5H3,(H,21,24)/t17-/m0/s1
• InChIKey: LPTWCXNOBVMYIA-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-4-methyl-2-{2-[4-oxo-3-(propan-2-yl)-3,4-dihydrophthalazin-1-yl]acetamido}pentanoate
• IUPAC传统名: methyl (2S)-2-[2-(3-isopropyl-4-oxophthalazin-1-yl)acetamido]-4-methylpentanoate

登记号

• PubChem SID: 164282986
• PubChem CID: 71754213

理论计算性质

• Acid pKa: 11.994781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5878067
• LogD (pH = 7.4): 2.5877964
• Log P: 2.5878067
• 摩尔折射率: 102.1446 cm^3
• 极化性: 39.087986 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 8
• 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