2-[N-(carboxymethyl)-2-{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}acetamido]acetic acid

• ChemBase编号: 201393
• 分子式: C22H21NO8
• 平均质量: 427.40404
• 单一同位素质量: 427.12671664
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)CC(=O)O
• InChI: InChI=1S/C22H21NO8/c1-11-13-6-15-12-4-2-3-5-16(12)30-18(15)8-17(13)31-22(29)14(11)7-19(24)23(9-20(25)26)10-21(27)28/h6,8H,2-5,7,9-10H2,1H3,(H,25,26)(H,27,28)
• InChIKey: RGLBSMPQRNWXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(carboxymethyl)-2-{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}acetamido]acetic acid
• IUPAC传统名: [N-(carboxymethyl)-2-{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}acetamido]acetic acid

登记号

• PubChem SID: 164257303
• PubChem CID: 1759775

理论计算性质

• Acid pKa: 2.9197288
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.872001
• LogD (pH = 7.4): -5.284405
• Log P: 1.574479
• 摩尔折射率: 106.5937 cm^3
• 极化性: 41.78696 Å^3
• 极化表面积: 134.35 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