4-{2-[(2S)-13-methoxy-2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 204270
• 分子式: C24H26N4O5S
• 平均质量: 482.55204
• 单一同位素质量: 482.16239095
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCc1ccc(S(=O)(=O)N)cc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C24H26N4O5S/c1-24-22-18(19-13-16(33-2)5-8-20(19)26-22)10-12-28(24)21(29)14-27(23(24)30)11-9-15-3-6-17(7-4-15)34(25,31)32/h3-8,13,26H,9-12,14H2,1-2H3,(H2,25,31,32)/t24-/m0/s1
• InChIKey: GMIHBCYRNYLHPT-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2S)-13-methoxy-2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{2-[(2S)-13-methoxy-2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl]ethyl}benzenesulfonamide

登记号

• PubChem SID: 164260180
• PubChem CID: 6571586

理论计算性质

• Acid pKa: 10.223806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1261191
• LogD (pH = 7.4): 1.1255496
• Log P: 1.1261264
• 摩尔折射率: 126.7339 cm^3
• 极化性: 50.454914 Å^3
• 极化表面积: 125.8 Å^2
• 可自由旋转的化学键: 5
• 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