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

• ChemBase编号: 209478
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCOCCCC)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCCOCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C26H36N4O4/c1-5-6-15-34-16-9-13-27-23(31)21(17(2)3)30-24(32)26(4)22-19(12-14-29(26)25(30)33)18-10-7-8-11-20(18)28-22/h7-8,10-11,17,21,28H,5-6,9,12-16H2,1-4H3,(H,27,31)/t21-,26-/m0/s1
• InChIKey: DVCGIFMJIFRAQP-LVXARBLLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265388
• PubChem CID: 16402801

理论计算性质

• Acid pKa: 14.872478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.112838
• LogD (pH = 7.4): 3.112838
• Log P: 3.112838
• 摩尔折射率: 130.2598 cm^3
• 极化性: 51.531723 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 10
• 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