(8S)-6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 196164
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCO)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)c(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N3O6/c1-33-20-11-15(12-21(34-2)25(20)35-3)24-23-17(16-7-4-5-8-18(16)27-23)13-19-26(32)28(9-6-10-30)14-22(31)29(19)24/h4-5,7-8,11-12,19,24,27,30H,6,9-10,13-14H2,1-3H3/t19-,24?/m0/s1
• InChIKey: PAZHHDGETDJEQP-XGLRFROISA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164252074
• PubChem CID: 16398726

理论计算性质

• Acid pKa: 15.100677
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9129508
• LogD (pH = 7.4): 0.9129508
• Log P: 0.9129508
• 摩尔折射率: 128.862 cm^3
• 极化性: 50.83419 Å^3
• 极化表面积: 104.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds