(2S)-N-[2-(4-methoxyphenyl)ethyl]-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]propanamide

• ChemBase编号: 203127
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1ccc(cc1)OC)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C26H28N4O4/c1-16(23(31)27-14-12-17-8-10-18(34-3)11-9-17)30-24(32)26(2)22-20(13-15-29(26)25(30)33)19-6-4-5-7-21(19)28-22/h4-11,16,28H,12-15H2,1-3H3,(H,27,31)/t16-,26-/m0/s1
• InChIKey: VOZWTVJISAVWFI-QMTYFTJSSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(4-methoxyphenyl)ethyl]-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]propanamide
• IUPAC传统名: (2S)-N-[2-(4-methoxyphenyl)ethyl]-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]propanamide

登记号

• PubChem SID: 164259037
• PubChem CID: 16400549

理论计算性质

• Acid pKa: 14.805459
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7439227
• LogD (pH = 7.4): 2.7439227
• Log P: 2.7439227
• 摩尔折射率: 127.3125 cm^3
• 极化性: 50.05844 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