(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-(2-phenylethyl)butanamide

• ChemBase编号: 210553
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1ccccc1)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)NCCc1ccccc1)C
• InChI: InChI=1S/C27H30N4O3/c1-17(2)22(24(32)28-15-13-18-9-5-4-6-10-18)31-25(33)27(3)23-20(14-16-30(27)26(31)34)19-11-7-8-12-21(19)29-23/h4-12,17,22,29H,13-16H2,1-3H3,(H,28,32)/t22-,27-/m0/s1
• InChIKey: KPYFCOVUBOGSPC-CUNXSJBXSA-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-(2-phenylethyl)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-(2-phenylethyl)butanamide

登记号

• PubChem SID: 164266463
• PubChem CID: 16403352

理论计算性质

• Acid pKa: 14.858942
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7890892
• LogD (pH = 7.4): 3.7890892
• Log P: 3.7890892
• 摩尔折射率: 129.8449 cm^3
• 极化性: 51.227203 Å^3
• 极化表面积: 85.51 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: Derivatives & analogs of Natural Compounds