(2S)-13-methoxy-2-methyl-4-(propan-2-yl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 203331
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN2C(=O)CN(C1=O)C(C)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)C(C)C
• InChI: InChI=1S/C19H23N3O3/c1-11(2)21-10-16(23)22-8-7-13-14-9-12(25-4)5-6-15(14)20-17(13)19(22,3)18(21)24/h5-6,9,11,20H,7-8,10H2,1-4H3/t19-/m0/s1
• InChIKey: SBXQWFNPAKZBJX-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-13-methoxy-2-methyl-4-(propan-2-yl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-4-isopropyl-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164259241
• PubChem CID: 6571121

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 15.334272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2803442
• LogD (pH = 7.4): 1.2803442
• Log P: 1.2803442
• 摩尔折射率: 94.3758 cm^3
• 极化性: 37.412693 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds