N,2-dimethyl-5-{4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phthalazin-1-yl}benzene-1-sulfonamide

• ChemBase编号: 190457
• 分子式: C27H27N5O3S
• 平均质量: 501.59998
• 单一同位素质量: 501.18346075
• SMILES: n12c([C@@H]3CN(c4nnc(c5c4cccc5)c4cc(S(=O)(=O)NC)c(cc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CNS(=O)(=O)c1cc(ccc1C)c1nnc(c2c1cccc2)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H27N5O3S/c1-17-10-11-19(13-24(17)36(34,35)28-2)26-21-6-3-4-7-22(21)27(30-29-26)31-14-18-12-20(16-31)23-8-5-9-25(33)32(23)15-18/h3-11,13,18,20,28H,12,14-16H2,1-2H3/t18?,20-/m0/s1
• InChIKey: GWANYSOMJWRWMN-IJHRGXPZSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-5-{4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]phthalazin-1-yl}benzene-1-sulfonamide
• IUPAC传统名: N,2-dimethyl-5-{4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]phthalazin-1-yl}benzenesulfonamide

登记号

• PubChem SID: 164246367
• PubChem CID: 6406242

理论计算性质

• Acid pKa: 10.205481
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7393231
• LogD (pH = 7.4): 2.7561817
• Log P: 2.7570105
• 摩尔折射率: 144.0516 cm^3
• 极化性: 55.817036 Å^3
• 极化表面积: 95.5 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