(2R)-2-[2-({1-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)acetamido]-3-methylbutanoic acid

• ChemBase编号: 214967
• 分子式: C31H35N3O8
• 平均质量: 577.6249
• 单一同位素质量: 577.2424151
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1CCC(C(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)(CC1)c1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)C(C)C)CNC(=O)C1(CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O)c1ccccc1
• InChI: InChI=1S/C31H35N3O8/c1-18(2)27(28(38)39)33-25(36)17-32-30(41)31(20-7-5-4-6-8-20)11-13-34(14-12-31)26(37)16-23-19(3)22-10-9-21(35)15-24(22)42-29(23)40/h4-10,15,18,27,35H,11-14,16-17H2,1-3H3,(H,32,41)(H,33,36)(H,38,39)/t27-/m1/s1
• InChIKey: KXJLETZDFLFAJC-HHHXNRCGSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[2-({1-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)acetamido]-3-methylbutanoic acid
• IUPAC传统名: (2R)-2-[2-({1-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidin-4-yl}formamido)acetamido]-3-methylbutanoic acid

登记号

• PubChem SID: 164270877
• PubChem CID: 16405626

理论计算性质

• Acid pKa: 3.6912816
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.13856688
• LogD (pH = 7.4): -1.5149362
• Log P: 1.9480977
• 摩尔折射率: 152.125 cm^3
• 极化性: 58.845074 Å^3
• 极化表面积: 162.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds