(2S)-1-(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}propanoyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 199403
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C24H25NO6/c1-13-14(8-9-22(26)25-10-4-6-18(25)23(27)28)24(29)31-20-12-21-17(11-16(13)20)15-5-2-3-7-19(15)30-21/h11-12,18H,2-10H2,1H3,(H,27,28)/t18-/m0/s1
• InChIKey: AUXASDNAGLTQIL-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255313
• PubChem CID: 6351343

理论计算性质

• Acid pKa: 3.4074788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0783455
• LogD (pH = 7.4): -0.24220887
• Log P: 3.158818
• 摩尔折射率: 112.3964 cm^3
• 极化性: 44.14125 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