(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)propanoic acid

• ChemBase编号: 212469
• 分子式: C30H26N4O6
• 平均质量: 538.55064
• 单一同位素质量: 538.18523457
• 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)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C30H26N4O6/c1-16(29(37)38)31-27(35)20-8-4-6-10-23(20)34-28(36)24-15-21-19-7-3-5-9-22(19)32-25(21)26(33(24)30(34)39)17-11-13-18(40-2)14-12-17/h3-14,16,24,26,32H,15H2,1-2H3,(H,31,35)(H,37,38)/t16-,24-,26?/m0/s1
• InChIKey: OBFMOESPLMHQPY-GORLQWCBSA-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)propanoic 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)propanoic acid

登记号

• PubChem SID: 164268379
• PubChem CID: 16404477

理论计算性质

• Acid pKa: 3.1301446
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0551684
• LogD (pH = 7.4): -0.05914284
• Log P: 3.397804
• 摩尔折射率: 144.5482 cm^3
• 极化性: 56.258907 Å^3
• 极化表面积: 132.04 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, Diastereomers
• 分类: Derivatives & analogs of Natural Compounds