(2R)-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)-3-sulfanylpropanoic acid

• ChemBase编号: 215334
• 分子式: C30H26N4O6S
• 平均质量: 570.61564
• 单一同位素质量: 570.15730557
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CS)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)CS
• InChI: InChI=1S/C30H26N4O6S/c1-40-17-8-6-7-16(13-17)26-25-20(18-9-2-4-11-21(18)31-25)14-24-28(36)34(30(39)33(24)26)23-12-5-3-10-19(23)27(35)32-22(15-41)29(37)38/h2-13,22,24,26,31,41H,14-15H2,1H3,(H,32,35)(H,37,38)/t22-,24-,26?/m0/s1
• InChIKey: OPPCJIJXQROVHZ-RLANRKKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-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)-3-sulfanylpropanoic acid
• IUPAC传统名: (2R)-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)-3-sulfanylpropanoic acid

登记号

• PubChem SID: 164271244
• PubChem CID: 16405937

理论计算性质

• Acid pKa: 3.1299584
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.1035366
• LogD (pH = 7.4): -0.011519078
• Log P: 3.446356
• 摩尔折射率: 152.2745 cm^3
• 极化性: 59.319195 Å^3
• 极化表面积: 132.04 Å^2
• 可自由旋转的化学键: 7
• 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