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

• ChemBase编号: 200591
• 分子式: C31H24ClN3O2
• 平均质量: 505.99416
• 单一同位素质量: 505.1557047
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(Cl)cc1)c1c([nH]3)cccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: Clc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc3c2cccc3)[nH]c2c1cccc2
• InChI: InChI=1S/C31H24ClN3O2/c32-21-14-12-19(13-15-21)17-34-18-28(36)35-27(31(34)37)16-25-23-9-3-4-11-26(23)33-29(25)30(35)24-10-5-7-20-6-1-2-8-22(20)24/h1-15,27,30,33H,16-18H2/t27-,30?/m0/s1
• InChIKey: BDLOATWSOWPODL-CEBUJLNPSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(4-chlorophenyl)methyl]-2-(naphthalen-1-yl)-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-chlorophenyl)methyl]-2-(naphthalen-1-yl)-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: 164256501
• PubChem CID: 16399668

理论计算性质

• Acid pKa: 15.169439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.334101
• LogD (pH = 7.4): 5.334101
• Log P: 5.334101
• 摩尔折射率: 144.1823 cm^3
• 极化性: 57.966393 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds