(2S)-13-methoxy-2-methyl-4-(prop-2-en-1-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: 203036
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CC=C)C
• Canonical SMILES: C=CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C19H21N3O3/c1-4-8-21-11-16(23)22-9-7-13-14-10-12(25-3)5-6-15(14)20-17(13)19(22,2)18(21)24/h4-6,10,20H,1,7-9,11H2,2-3H3/t19-/m0/s1
• InChIKey: DUHKNDMUWYKSBN-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-13-methoxy-2-methyl-4-(prop-2-en-1-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)-13-methoxy-2-methyl-4-(prop-2-en-1-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

登记号

• PubChem SID: 164258946
• PubChem CID: 6570964

理论计算性质

• Acid pKa: 15.334271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2382112
• LogD (pH = 7.4): 1.2382112
• Log P: 1.2382112
• 摩尔折射率: 94.3711 cm^3
• 极化性: 37.17113 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 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