(2S)-N-[(3,4-dimethoxyphenyl)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]propanamide

• ChemBase编号: 202892
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1cc(c(cc1)OC)OC)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc(CNC(=O)[C@@H](N2C(=O)N3[C@@](C2=O)(C)c2[nH]c4c(c2CC3)cccc4)C)ccc1OC
• InChI: InChI=1S/C26H28N4O5/c1-15(23(31)27-14-16-9-10-20(34-3)21(13-16)35-4)30-24(32)26(2)22-18(11-12-29(26)25(30)33)17-7-5-6-8-19(17)28-22/h5-10,13,15,28H,11-12,14H2,1-4H3,(H,27,31)/t15-,26-/m0/s1
• InChIKey: DLLZYSNYQLEBDM-HAWMADMCSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(3,4-dimethoxyphenyl)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]propanamide
• IUPAC传统名: (2S)-N-[(3,4-dimethoxyphenyl)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]propanamide

登记号

• PubChem SID: 164258802
• PubChem CID: 16400419

理论计算性质

• Acid pKa: 14.662429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2975903
• LogD (pH = 7.4): 2.2975903
• Log P: 2.2975903
• 摩尔折射率: 129.0207 cm^3
• 极化性: 50.741817 Å^3
• 极化表面积: 103.97 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