(2S)-3-methyl-2-({2-[(15S)-10-(4-methylphenyl)-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)butanoic acid

• ChemBase编号: 215674
• 分子式: C32H30N4O5
• 平均质量: 550.6044
• 单一同位素质量: 550.22162008
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)C(C)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C32H30N4O5/c1-17(2)26(31(39)40)34-29(37)21-9-5-7-11-24(21)36-30(38)25-16-22-20-8-4-6-10-23(20)33-27(22)28(35(25)32(36)41)19-14-12-18(3)13-15-19/h4-15,17,25-26,28,33H,16H2,1-3H3,(H,34,37)(H,39,40)/t25-,26-,28?/m0/s1
• InChIKey: ZXIQOJZQGBMQPJ-QIELNMHASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-({2-[(15S)-10-(4-methylphenyl)-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)butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-({2-[(15S)-10-(4-methylphenyl)-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)butanoic acid

登记号

• PubChem SID: 164271584
• PubChem CID: 16406240

理论计算性质

• Acid pKa: 3.2778935
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7525568
• LogD (pH = 7.4): 1.525696
• Log P: 4.956392
• 摩尔折射率: 152.1218 cm^3
• 极化性: 59.17402 Å^3
• 极化表面积: 122.81 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: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds