(1S,9R)-9-methyl-12-(piperidine-1-carbonyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

• ChemBase编号: 189832
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C1(C(=O)N[C@@]2(Oc3c([C@@H]1C2)cccc3)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C1N[C@@]2(C)C[C@H](C1C(=O)N1CCCCC1)c1c(O2)cccc1
• InChI: InChI=1S/C18H22N2O3/c1-18-11-13(12-7-3-4-8-14(12)23-18)15(16(21)19-18)17(22)20-9-5-2-6-10-20/h3-4,7-8,13,15H,2,5-6,9-11H2,1H3,(H,19,21)/t13?,15?,18-/m1/s1
• InChIKey: LXRVJTYVYXVCNN-LEHRNKBSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-9-methyl-12-(piperidine-1-carbonyl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-11-one
• IUPAC传统名: (1S,9R)-9-methyl-12-(piperidine-1-carbonyl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-11-one

登记号

• PubChem SID: 164245742
• PubChem CID: 16397365

理论计算性质

• Acid pKa: 10.615894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5272771
• LogD (pH = 7.4): 1.5270457
• Log P: 1.5272801
• 摩尔折射率: 85.9158 cm^3
• 极化性: 33.34317 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1
• 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