N-tert-butyl-2-methyl-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: 189867
• 分子式: C30H33N5O3S
• 平均质量: 543.67972
• 单一同位素质量: 543.23041094
• SMILES: S(=O)(=O)(c1cc(c2nnc(N3C[C@H]4c5n(c(=O)ccc5)C[C@@H](C3)C4)c3c2cccc3)ccc1C)NC(C)(C)C
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)c1nnc(c2c1cccc2)c1ccc(c(c1)S(=O)(=O)NC(C)(C)C)C
• InChI: InChI=1S/C30H33N5O3S/c1-19-12-13-21(15-26(19)39(37,38)33-30(2,3)4)28-23-8-5-6-9-24(23)29(32-31-28)34-16-20-14-22(18-34)25-10-7-11-27(36)35(25)17-20/h5-13,15,20,22,33H,14,16-18H2,1-4H3/t20?,22-/m0/s1
• InChIKey: HWEQGZRSPYPVMV-IAXKEJLGSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-methyl-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-tert-butyl-2-methyl-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: 164245777
• PubChem CID: 16397374

理论计算性质

• Acid pKa: 10.177309
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7932835
• LogD (pH = 7.4): 3.810101
• Log P: 3.81097
• 摩尔折射率: 157.8572 cm^3
• 极化性: 61.348675 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 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