(2S)-2-[(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamido]butanedioic acid

• ChemBase编号: 208140
• 分子式: C24H28N4O7
• 平均质量: 484.50172
• 单一同位素质量: 484.19579926
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)N[C@H](C(=O)O)CC(=O)O)C
• InChI: InChI=1S/C24H28N4O7/c1-12(2)10-17(20(31)26-16(21(32)33)11-18(29)30)28-22(34)24(3)19-14(8-9-27(24)23(28)35)13-6-4-5-7-15(13)25-19/h4-7,12,16-17,25H,8-11H2,1-3H3,(H,26,31)(H,29,30)(H,32,33)/t16-,17-,24-/m0/s1
• InChIKey: JQRKZEFSRLKYRD-UAVUOLJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamido]butanedioic acid
• IUPAC传统名: (2S)-2-[(2S)-4-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamido]butanedioic acid

登记号

• PubChem SID: 164264050
• PubChem CID: 16402103

理论计算性质

• Acid pKa: 3.4744976
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.9215716
• LogD (pH = 7.4): -3.9932027
• Log P: 1.5475054
• 摩尔折射率: 121.7692 cm^3
• 极化性: 48.281746 Å^3
• 极化表面积: 160.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds