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

• ChemBase编号: 200383
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1[C@H](C(=O)O)CCC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C25H27NO6/c1-13-15(9-10-21(27)26-11-5-7-19(26)24(28)29)25(30)32-22-14(2)23-18(12-17(13)22)16-6-3-4-8-20(16)31-23/h12,19H,3-11H2,1-2H3,(H,28,29)/t19-/m0/s1
• InChIKey: NFWSBXVVYKGQEX-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(3-{2,7-dimethyl-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}propanoyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-(3-{2,7-dimethyl-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}propanoyl)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164256293
• PubChem CID: 6351467

理论计算性质

• Acid pKa: 3.4244063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6079718
• LogD (pH = 7.4): 0.27560964
• Log P: 3.6722395
• 摩尔折射率: 117.4376 cm^3
• 极化性: 45.903744 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 4
• 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