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

• ChemBase编号: 202550
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: [C@@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN2C(=O)CN(C1=O)C1CCC(CC1)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)C1CCC(CC1)C
• InChI: InChI=1S/C23H29N3O3/c1-14-4-6-15(7-5-14)25-13-20(27)26-11-10-17-18-12-16(29-3)8-9-19(18)24-21(17)23(26,2)22(25)28/h8-9,12,14-15,24H,4-7,10-11,13H2,1-3H3/t14?,15?,23-/m0/s1
• InChIKey: OIAXDNGPCRHESW-ITWBZBEWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-13-methoxy-2-methyl-4-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-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: 164258460
• PubChem CID: 6570572

理论计算性质

• Acid pKa: 15.334272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.593251
• LogD (pH = 7.4): 2.593251
• Log P: 2.593251
• 摩尔折射率: 110.7712 cm^3
• 极化性: 44.05082 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2
• 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