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

• ChemBase编号: 198169
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCCCC)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O3/c1-3-4-5-8-15-29-17-24(31)30-23(27(29)32)16-21-20-9-6-7-10-22(20)28-25(21)26(30)18-11-13-19(33-2)14-12-18/h6-7,9-14,23,26,28H,3-5,8,15-17H2,1-2H3/t23-,26?/m0/s1
• InChIKey: LAGBVNHLYDGDLZ-ZZHFZYNASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-hexyl-2-(4-methoxyphenyl)-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-hexyl-2-(4-methoxyphenyl)-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: 164254079
• PubChem CID: 16399115

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.071472
• LogD (pH = 7.4): 4.071472
• Log P: 4.071472
• 摩尔折射率: 127.8535 cm^3
• 极化性: 50.699142 Å^3
• 极化表面积: 65.64 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: Derivatives & analogs of Natural Compounds