(1R,9R)-11-{2-hydroxy-3-[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: 197270
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2c(CC=C)cccc2)O)cccc1=O
• Canonical SMILES: C=CCc1ccccc1OCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C23H28N2O3/c1-2-6-18-7-3-4-9-22(18)28-16-20(26)15-24-12-17-11-19(14-24)21-8-5-10-23(27)25(21)13-17/h2-5,7-10,17,19-20,26H,1,6,11-16H2
• InChIKey: DVYHLTNLJQXMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-11-{2-hydroxy-3-[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-[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: 164253180
• PubChem CID: 16398936

理论计算性质

• Acid pKa: 14.079018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5511931
• LogD (pH = 7.4): 1.216618
• Log P: 2.2154796
• 摩尔折射率: 113.025 cm^3
• 极化性: 42.75473 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds