(2R)-2-({2-[(15S)-10-(4-methoxyphenyl)-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)-4-methylpentanoic acid

• ChemBase编号: 215780
• 分子式: C33H32N4O6
• 平均质量: 580.63038
• 单一同位素质量: 580.23218476
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)N[C@@H](C(=O)O)CC(C)C)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C33H32N4O6/c1-18(2)16-25(32(40)41)35-30(38)22-9-5-7-11-26(22)37-31(39)27-17-23-21-8-4-6-10-24(21)34-28(23)29(36(27)33(37)42)19-12-14-20(43-3)15-13-19/h4-15,18,25,27,29,34H,16-17H2,1-3H3,(H,35,38)(H,40,41)/t25-,27+,29?/m1/s1
• InChIKey: FFLHZMDDPFCXPO-KRYHRGCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271690
• PubChem CID: 16406332

理论计算性质

• Acid pKa: 3.3503292
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.516913
• LogD (pH = 7.4): 1.2369664
• Log P: 4.651914
• 摩尔折射率: 158.2218 cm^3
• 极化性: 61.774696 Å^3
• 极化表面积: 132.04 Å^2
• 可自由旋转的化学键: 8
• 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