(2R)-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)-2-phenylacetic acid

• ChemBase编号: 215279
• 分子式: C35H28N4O5
• 平均质量: 584.62062
• 单一同位素质量: 584.20597002
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)N[C@@H](C(=O)O)c2ccccc2)cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C35H28N4O5/c1-20-15-17-22(18-16-20)31-30-25(23-11-5-7-13-26(23)36-30)19-28-33(41)39(35(44)38(28)31)27-14-8-6-12-24(27)32(40)37-29(34(42)43)21-9-3-2-4-10-21/h2-18,28-29,31,36H,19H2,1H3,(H,37,40)(H,42,43)/t28-,29+,31?/m0/s1
• InChIKey: MWPKQOGTGSKBTD-SECPYKCTSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-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)-2-phenylacetic acid
• IUPAC传统名: (R)-({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)(phenyl)acetic acid

登记号

• PubChem SID: 164271189
• PubChem CID: 16405890

理论计算性质

• Acid pKa: 3.1941624
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.153783
• LogD (pH = 7.4): 1.9900956
• Log P: 5.4365616
• 摩尔折射率: 162.9902 cm^3
• 极化性: 63.237186 Å^3
• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds