(2S)-N-butyl-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]propanamide

• ChemBase编号: 208819
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCC)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: CCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C
• InChI: InChI=1S/C22H28N4O4/c1-5-6-10-23-19(27)13(2)26-20(28)22(3)18-15(9-11-25(22)21(26)29)16-12-14(30-4)7-8-17(16)24-18/h7-8,12-13,24H,5-6,9-11H2,1-4H3,(H,23,27)/t13-,22-/m0/s1
• InChIKey: ZVSMLSYMZIIUBD-XMHCIUCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-butyl-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]propanamide
• IUPAC传统名: (2S)-N-butyl-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]propanamide

登记号

• PubChem SID: 164264729
• PubChem CID: 7093350

理论计算性质

• Acid pKa: 15.012362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0546873
• LogD (pH = 7.4): 2.0546873
• Log P: 2.0546873
• 摩尔折射率: 111.8185 cm^3
• 极化性: 44.156067 Å^3
• 极化表面积: 94.74 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