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

• ChemBase编号: 195606
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCCCO)Cc1c([C@H]2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c([C@H]2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O3/c29-14-8-2-7-13-27-16-22(30)28-21(25(27)31)15-19-18-11-5-6-12-20(18)26-23(19)24(28)17-9-3-1-4-10-17/h1,3-6,9-12,21,24,26,29H,2,7-8,13-16H2/t21-,24+/m0/s1
• InChIKey: ZPAUWAJFODAXGD-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,8S)-6-(5-hydroxypentyl)-2-phenyl-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: (2R,8S)-6-(5-hydroxypentyl)-2-phenyl-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: 164251516
• PubChem CID: 7083479

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3478959
• LogD (pH = 7.4): 2.3478959
• Log P: 2.3478959
• 摩尔折射率: 118.718 cm^3
• 极化性: 46.954857 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 6
• 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