(2S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-[3-(morpholin-4-yl)propyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 213655
• 分子式: C32H40N4O5
• 平均质量: 560.6838
• 单一同位素质量: 560.2998704
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCN1CCOCC1)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCN1CCOCC1
• InChI: InChI=1S/C32H40N4O5/c1-4-16-41-26-11-10-22(19-27(26)39-3)24-20-36-28(37)21-35(13-7-12-34-14-17-40-18-15-34)31(38)32(36,2)30-29(24)23-8-5-6-9-25(23)33-30/h5-6,8-11,19,24,33H,4,7,12-18,20-21H2,1-3H3/t24?,32-/m0/s1
• InChIKey: YEQFEQLPKSJZOR-TWAVRPEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-[3-(morpholin-4-yl)propyl]-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)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-[3-(morpholin-4-yl)propyl]-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: 164269565
• PubChem CID: 16405164

理论计算性质

• Acid pKa: 14.902265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1433539
• LogD (pH = 7.4): 2.4602942
• Log P: 2.587501
• 摩尔折射率: 157.4698 cm^3
• 极化性: 62.06496 Å^3
• 极化表面积: 87.34 Å^2
• 可自由旋转的化学键: 9
• 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