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

• ChemBase编号: 202934
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCO)C
• Canonical SMILES: OCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C18H21N3O4/c1-18-16-12(13-9-11(25-2)3-4-14(13)19-16)5-6-21(18)15(23)10-20(7-8-22)17(18)24/h3-4,9,19,22H,5-8,10H2,1-2H3/t18-/m0/s1
• InChIKey: PJLMKHFTUKRDJF-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(2-hydroxyethyl)-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
• IUPAC传统名: (2S)-4-(2-hydroxyethyl)-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: 164258844
• PubChem CID: 6570841

理论计算性质

• Acid pKa: 15.136482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18314071
• LogD (pH = 7.4): -0.18314072
• Log P: -0.18314071
• 摩尔折射率: 91.5007 cm^3
• 极化性: 36.2039 Å^3
• 极化表面积: 85.87 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