(1R,9R)-11-[2-hydroxy-3-(4-methylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 198301
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2ccc(cc2)C)O)cccc1=O
• Canonical SMILES: OC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O3/c1-15-5-7-19(8-6-15)26-14-18(24)13-22-10-16-9-17(12-22)20-3-2-4-21(25)23(20)11-16/h2-8,16-18,24H,9-14H2,1H3
• InChIKey: KENZNGGRMGTOEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-11-[2-hydroxy-3-(4-methylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9R)-11-[2-hydroxy-3-(4-methylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164254211
• PubChem CID: 16399152

理论计算性质

• Acid pKa: 14.079039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.160549
• LogD (pH = 7.4): 0.60455066
• Log P: 1.6303304
• 摩尔折射率: 103.7789 cm^3
• 极化性: 39.235897 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds