2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

• ChemBase编号: 209138
• 分子式: C27H21N3O5
• 平均质量: 467.47274
• 单一同位素质量: 467.14812079
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C27H21N3O5/c1-35-16-8-6-7-15(13-16)24-23-19(17-9-2-4-11-20(17)28-23)14-22-25(31)30(27(34)29(22)24)21-12-5-3-10-18(21)26(32)33/h2-13,22,24,28H,14H2,1H3,(H,32,33)/t22-,24?/m0/s1
• InChIKey: QJGYFTJVOHERBQ-OWJIYDKWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
• IUPAC传统名: 2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

登记号

• PubChem SID: 164265048
• PubChem CID: 16402624

理论计算性质

• Acid pKa: 3.319309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7698075
• LogD (pH = 7.4): 0.51238257
• Log P: 3.934323
• 摩尔折射率: 127.2508 cm^3
• 极化性: 49.700172 Å^3
• 极化表面积: 102.94 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