(2S)-1-[2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 215204
• 分子式: C23H24N2O7
• 平均质量: 440.44586
• 单一同位素质量: 440.15835112
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C23H24N2O7/c1-12-11-31-18-9-19-16(8-15(12)18)13(2)14(23(30)32-19)5-6-20(26)24-10-21(27)25-7-3-4-17(25)22(28)29/h8-9,11,17H,3-7,10H2,1-2H3,(H,24,26)(H,28,29)/t17-/m0/s1
• InChIKey: MPCGIHQPUQIUSK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164271114
• PubChem CID: 16405826

理论计算性质

• Acid pKa: 3.7754247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37533098
• LogD (pH = 7.4): -1.9228935
• Log P: 1.3506083
• 摩尔折射率: 112.7274 cm^3
• 极化性: 44.360767 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds