(8S)-6-[(2-chlorophenyl)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: 195464
• 分子式: C27H22ClN3O2
• 平均质量: 455.93548
• 单一同位素质量: 455.14005464
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1c(Cl)cccc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)Cc1ccccc1Cl
• InChI: InChI=1S/C27H22ClN3O2/c28-21-12-6-4-10-18(21)15-30-16-24(32)31-23(27(30)33)14-20-19-11-5-7-13-22(19)29-25(20)26(31)17-8-2-1-3-9-17/h1-13,23,26,29H,14-16H2/t23-,26?/m0/s1
• InChIKey: VQVQAAAURYTMPK-ZZHFZYNASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(2-chlorophenyl)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-[(2-chlorophenyl)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: 164251374
• PubChem CID: 16398586

理论计算性质

• Acid pKa: 15.169932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3446245
• LogD (pH = 7.4): 4.3446245
• Log P: 4.3446245
• 摩尔折射率: 127.7321 cm^3
• 极化性: 50.42761 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