(1R,9S)-11-[2-(2,2-dimethyl-4-phenyloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 185923
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: n12c([C@@H]3CN(C(=O)CC4(CC(OCC4)(C)C)c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C26H32N2O3/c1-25(2)18-26(11-12-31-25,21-7-4-3-5-8-21)14-24(30)27-15-19-13-20(17-27)22-9-6-10-23(29)28(22)16-19/h3-10,19-20H,11-18H2,1-2H3
• InChIKey: MMMMALMYFQWTGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-[2-(2,2-dimethyl-4-phenyloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9S)-11-[2-(2,2-dimethyl-4-phenyloxan-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164241833
• PubChem CID: 16396411

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.070669
• LogD (pH = 7.4): 2.0706983
• Log P: 2.0706987
• 摩尔折射率: 123.4471 cm^3
• 极化性: 46.86942 Å^3
• 极化表面积: 49.85 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

• 简要说明: 2 Isomers
• 分类: Rare Derivatives of Natural Compounds