2-({2-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)acetic acid

• ChemBase编号: 212052
• 分子式: C29H24N4O5
• 平均质量: 508.52466
• 单一同位素质量: 508.17466989
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H24N4O5/c1-16-10-12-17(13-11-16)26-25-20(18-6-2-4-8-21(18)31-25)14-23-28(37)33(29(38)32(23)26)22-9-5-3-7-19(22)27(36)30-15-24(34)35/h2-13,23,26,31H,14-15H2,1H3,(H,30,36)(H,34,35)/t23-,26?/m0/s1
• InChIKey: AAHFTDQOFKQOHX-ZZHFZYNASA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(15S)-10-(4-methylphenyl)-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]phenyl}formamido)acetic acid
• IUPAC传统名: ({2-[(15S)-10-(4-methylphenyl)-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]phenyl}formamido)acetic acid

登记号

• PubChem SID: 164267962
• PubChem CID: 16404223

理论计算性质

• Acid pKa: 3.0880642
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1184415
• LogD (pH = 7.4): 0.036974076
• Log P: 3.5001323
• 摩尔折射率: 138.6323 cm^3
• 极化性: 53.654602 Å^3
• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds