(2S)-1-[2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 215433
• 分子式: C26H28N2O7
• 平均质量: 480.50972
• 单一同位素质量: 480.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C26H28N2O7/c1-14-15(8-9-23(29)27-13-24(30)28-10-4-6-19(28)25(31)32)26(33)35-21-12-22-18(11-17(14)21)16-5-2-3-7-20(16)34-22/h11-12,19H,2-10,13H2,1H3,(H,27,29)(H,31,32)/t19-/m0/s1
• InChIKey: ZHGMBRIOJSSKJI-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)acetyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164271343
• PubChem CID: 16406023

理论计算性质

• Acid pKa: 3.775425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3275955
• LogD (pH = 7.4): -1.219967
• Log P: 2.053535
• 摩尔折射率: 125.1999 cm^3
• 极化性: 49.06588 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