(1R,9R)-11-{2-hydroxy-3-[4-methyl-2-(prop-2-en-1-yl)phenoxy]propyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 198286
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2c(cc(cc2)C)CC=C)O)cccc1=O
• Canonical SMILES: C=CCc1cc(C)ccc1OCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C24H30N2O3/c1-3-5-19-10-17(2)8-9-23(19)29-16-21(27)15-25-12-18-11-20(14-25)22-6-4-7-24(28)26(22)13-18/h3-4,6-10,18,20-21,27H,1,5,11-16H2,2H3
• InChIKey: NMHNTFQSXJSKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-11-{2-hydroxy-3-[4-methyl-2-(prop-2-en-1-yl)phenoxy]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-methyl-2-(prop-2-en-1-yl)phenoxy]propyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164254196
• PubChem CID: 16399148

理论计算性质

• LogD (pH = 5.5): -0.048845224
• LogD (pH = 7.4): 1.7177902
• Log P: 2.7289011
• 摩尔折射率: 118.0662 cm^3
• 极化性: 44.51932 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.079019
• 质子受体: 4
• 质子供体: 1

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds