(2S)-1-(2-{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}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 199170
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1[C@H](C(=O)O)CCC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C24H25NO6/c1-12-15-10-17-14-6-3-4-8-19(14)30-22(17)13(2)21(15)31-24(29)16(12)11-20(26)25-9-5-7-18(25)23(27)28/h10,18H,3-9,11H2,1-2H3,(H,27,28)/t18-/m0/s1
• InChIKey: HTIYYGDDAXQOEW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(2-{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}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-(2-{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}acetyl)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164255080
• PubChem CID: 6351310

理论计算性质

• Acid pKa: 3.393805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1341702
• LogD (pH = 7.4): -0.17680337
• Log P: 3.227671
• 摩尔折射率: 112.8366 cm^3
• 极化性: 44.06718 Å^3
• 极化表面积: 97.05 Å^2
• 可自由旋转的化学键: 3
• 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