(8S)-6-[(4-fluorophenyl)methyl]-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: 196098
• 分子式: C27H22FN3O2
• 平均质量: 439.4808832
• 单一同位素质量: 439.16960518
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1ccc(F)cc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H22FN3O2/c28-19-12-10-17(11-13-19)15-30-16-24(32)31-23(27(30)33)14-21-20-8-4-5-9-22(20)29-25(21)26(31)18-6-2-1-3-7-18/h1-13,23,26,29H,14-16H2/t23-,26?/m0/s1
• InChIKey: VCRPYPNQPXHNLP-ZZHFZYNASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(4-fluorophenyl)methyl]-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: (8S)-6-[(4-fluorophenyl)methyl]-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: 164252008
• PubChem CID: 16398716

理论计算性质

• Acid pKa: 15.169932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.883282
• LogD (pH = 7.4): 3.883282
• Log P: 3.883282
• 摩尔折射率: 123.1437 cm^3
• 极化性: 48.206116 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 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