(2S)-4-[3-(dimethylamino)propyl]-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: 203884
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCCN(C)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CCCN(C)C
• InChI: InChI=1S/C21H28N4O3/c1-21-19-15(16-12-14(28-4)6-7-17(16)22-19)8-11-25(21)18(26)13-24(20(21)27)10-5-9-23(2)3/h6-7,12,22H,5,8-11,13H2,1-4H3/t21-/m0/s1
• InChIKey: RINYQBUZNIIVIH-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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: 164259794
• PubChem CID: 6571472

理论计算性质

• Acid pKa: 15.334278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7381535
• LogD (pH = 7.4): -1.3067056
• Log P: 0.58556557
• 摩尔折射率: 108.0929 cm^3
• 极化性: 42.622887 Å^3
• 极化表面积: 68.88 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