(2R)-2-phenyl-2-{[1-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidin-2-yl]formamido}acetic acid

• ChemBase编号: 212221
• 分子式: C30H30N2O7
• 平均质量: 530.5684
• 单一同位素质量: 530.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N1C(C(=O)N[C@@H](C(=O)O)c2ccccc2)CCCC1
• Canonical SMILES: OC(=O)[C@@H](c1ccccc1)NC(=O)C1CCCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C30H30N2O7/c1-16-18(3)38-24-15-25-21(13-20(16)24)17(2)22(30(37)39-25)14-26(33)32-12-8-7-11-23(32)28(34)31-27(29(35)36)19-9-5-4-6-10-19/h4-6,9-10,13,15,23,27H,7-8,11-12,14H2,1-3H3,(H,31,34)(H,35,36)/t23?,27-/m1/s1
• InChIKey: XSQDFTOCAQDWBZ-IQHZPMLTSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-phenyl-2-{[1-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidin-2-yl]formamido}acetic acid
• IUPAC传统名: (R)-phenyl({[1-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperidin-2-yl]formamido})acetic acid

登记号

• PubChem SID: 164268131
• PubChem CID: 16404324

理论计算性质

• Acid pKa: 3.7731824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7584963
• LogD (pH = 7.4): 0.21210216
• Log P: 3.4865992
• 摩尔折射率: 142.235 cm^3
• 极化性: 55.66628 Å^3
• 极化表面积: 126.15 Å^2
• 可自由旋转的化学键: 6
• 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