(2R)-2-[(2S)-2-[(2S)-12-methoxy-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]propanamido]-3-methylbutanoic acid

• ChemBase编号: 207990
• 分子式: C23H28N4O6
• 平均质量: 456.49162
• 单一同位素质量: 456.20088464
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C23H28N4O6/c1-11(2)17(20(29)30)25-19(28)12(3)27-21(31)23(4)18-14(8-9-26(23)22(27)32)15-10-13(33-5)6-7-16(15)24-18/h6-7,10-12,17,24H,8-9H2,1-5H3,(H,25,28)(H,29,30)/t12-,17+,23-/m0/s1
• InChIKey: OQTAMHKNOCDEJY-OXHXPWTGSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(2S)-2-[(2S)-12-methoxy-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]propanamido]-3-methylbutanoic acid
• IUPAC传统名: (2R)-2-[(2S)-2-[(2S)-12-methoxy-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]propanamido]-3-methylbutanoic acid

登记号

• PubChem SID: 164263900
• PubChem CID: 16402019

理论计算性质

• Acid pKa: 3.5985367
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.23173808
• LogD (pH = 7.4): -1.6785187
• Log P: 1.6650311
• 摩尔折射率: 117.519 cm^3
• 极化性: 46.560658 Å^3
• 极化表面积: 132.04 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