(2S)-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)-3-methylpentanoic acid

• ChemBase编号: 214915
• 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)C(CC)C)cccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)OC)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C33H32N4O6/c1-4-18(2)27(32(40)41)35-30(38)22-10-6-8-12-25(22)37-31(39)26-17-23-21-9-5-7-11-24(21)34-28(23)29(36(26)33(37)42)19-13-15-20(43-3)16-14-19/h5-16,18,26-27,29,34H,4,17H2,1-3H3,(H,35,38)(H,40,41)/t18?,26-,27-,29?/m0/s1
• InChIKey: LOTHQIOSNMJAEY-AAPCLKOYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-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)-3-methylpentanoic acid
• IUPAC传统名: (2S)-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)-3-methylpentanoic acid

登记号

• PubChem SID: 164270825
• PubChem CID: 16405577

理论计算性质

• Acid pKa: 3.3466346
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.5913372
• LogD (pH = 7.4): 1.3140644
• Log P: 4.729868
• 摩尔折射率: 158.1448 cm^3
• 极化性: 61.774693 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