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

• ChemBase编号: 212202
• 分子式: C34H37N3O4
• 平均质量: 551.67528
• 单一同位素质量: 551.27840668
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCc1ccccc1)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)CCCc1ccccc1
• InChI: InChI=1S/C34H37N3O4/c1-4-19-41-28-17-16-24(20-29(28)40-3)26-21-37-30(38)22-36(18-10-13-23-11-6-5-7-12-23)33(39)34(37,2)32-31(26)25-14-8-9-15-27(25)35-32/h5-9,11-12,14-17,20,26,35H,4,10,13,18-19,21-22H2,1-3H3/t26?,34-/m0/s1
• InChIKey: CZRVAWDNBWUAQW-BFZOCEIISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-(3-phenylpropyl)-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-phenylpropyl)-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: 164268112
• PubChem CID: 16404316

理论计算性质

• Log P: 5.1851
• 摩尔折射率: 159.4794 cm^3
• 极化性: 62.81928 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 14.902265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1851
• LogD (pH = 7.4): 5.1851

分子性质

产品相关信息

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