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]acetic acid

• ChemBase编号: 210911
• 分子式: C22H26N4O5
• 平均质量: 426.46564
• 单一同位素质量: 426.19031995
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCC(=O)O)CC(C)C
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C22H26N4O5/c1-12(2)10-16(19(29)23-11-17(27)28)26-20(30)22(3)18-14(8-9-25(22)21(26)31)13-6-4-5-7-15(13)24-18/h4-7,12,16,24H,8-11H2,1-3H3,(H,23,29)(H,27,28)/t16-,22-/m0/s1
• InChIKey: RPGJWOKKMHWDTL-AOMKIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 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]acetic acid
• IUPAC传统名: [(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]acetic acid

登记号

• PubChem SID: 164266821
• PubChem CID: 16403551

理论计算性质

• Acid pKa: 3.6399004
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2362987
• LogD (pH = 7.4): -1.7081429
• Log P: 1.620553
• 摩尔折射率: 111.2399 cm^3
• 极化性: 44.021626 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: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds