(2S)-2-({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]phenyl}formamido)-4-methylpentanoic acid

• ChemBase编号: 215320
• 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(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CC(C)C)cccc1
• Canonical SMILES: COc1cccc(c1)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)15-25(32(40)41)35-30(38)22-12-5-7-14-26(22)37-31(39)27-17-23-21-11-4-6-13-24(21)34-28(23)29(36(27)33(37)42)19-9-8-10-20(16-19)43-3/h4-14,16,18,25,27,29,34H,15,17H2,1-3H3,(H,35,38)(H,40,41)/t25-,27-,29?/m0/s1
• InChIKey: AAQMEKVMBSHQSI-QJHPZVHSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271230
• PubChem CID: 16405923

理论计算性质

• Acid pKa: 3.350329
• 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: 61.77473 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

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