(2S)-3-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]-N-(3-phenylpropyl)butanamide

• ChemBase编号: 210844
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCc1ccccc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCCCc1ccccc1)C
• InChI: InChI=1S/C28H32N4O3/c1-18(2)23(25(33)29-16-9-12-19-10-5-4-6-11-19)32-26(34)28(3)24-21(15-17-31(28)27(32)35)20-13-7-8-14-22(20)30-24/h4-8,10-11,13-14,18,23,30H,9,12,15-17H2,1-3H3,(H,29,33)/t23-,28-/m0/s1
• InChIKey: NABXCDFZKCJLHA-FIPFOOKPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-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]-N-(3-phenylpropyl)butanamide
• IUPAC传统名: (2S)-3-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]-N-(3-phenylpropyl)butanamide

登记号

• PubChem SID: 164266754
• PubChem CID: 16403517

理论计算性质

• Acid pKa: 14.870142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.233658
• LogD (pH = 7.4): 4.233658
• Log P: 4.233658
• 摩尔折射率: 134.4459 cm^3
• 极化性: 53.070568 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7
• 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