(9S)-11-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 187817
• 分子式: C19H21IN2O3
• 平均质量: 452.28611
• 单一同位素质量: 452.05969054
• SMILES: n12c(C3CN(C[C@H](C2)C3)Cc2cc(c(c(c2)OC)O)I)cccc1=O
• Canonical SMILES: COc1cc(CN2C[C@H]3CC(C2)c2n(C3)c(=O)ccc2)cc(c1O)I
• InChI: InChI=1S/C19H21IN2O3/c1-25-17-7-12(6-15(20)19(17)24)8-21-9-13-5-14(11-21)16-3-2-4-18(23)22(16)10-13/h2-4,6-7,13-14,24H,5,8-11H2,1H3
• InChIKey: GKLMZBJETRFZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (9S)-11-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (9S)-11-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164243727
• PubChem CID: 16396902

理论计算性质

• Acid pKa: 8.884277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52774566
• LogD (pH = 7.4): 2.0325642
• Log P: 2.154787
• 摩尔折射率: 108.6422 cm^3
• 极化性: 40.720074 Å^3
• 极化表面积: 53.01 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