(8S)-2-(3,4-dimethoxyphenyl)-6-[3-(morpholin-4-yl)propyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 200116
• 分子式: C29H34N4O5
• 平均质量: 518.60406
• 单一同位素质量: 518.25292021
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN1CCOCC1)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN1CCOCC1
• InChI: InChI=1S/C29H34N4O5/c1-36-24-9-8-19(16-25(24)37-2)28-27-21(20-6-3-4-7-22(20)30-27)17-23-29(35)32(18-26(34)33(23)28)11-5-10-31-12-14-38-15-13-31/h3-4,6-9,16,23,28,30H,5,10-15,17-18H2,1-2H3/t23-,28?/m0/s1
• InChIKey: BYJOPWCQKZHZTA-UHFKCPIBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(3,4-dimethoxyphenyl)-6-[3-(morpholin-4-yl)propyl]-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)-2-(3,4-dimethoxyphenyl)-6-[3-(morpholin-4-yl)propyl]-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: 164256026
• PubChem CID: 16399564

理论计算性质

• Acid pKa: 15.16991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11672102
• LogD (pH = 7.4): 1.4336613
• Log P: 1.5608681
• 摩尔折射率: 143.2001 cm^3
• 极化性: 56.54041 Å^3
• 极化表面积: 87.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds