(1S,9R)-9-methyl-12-(morpholine-4-carbonyl)-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

• ChemBase编号: 190398
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C1(C(=O)N([C@@]2(Oc3c([C@@H]1C2)cccc3)C)CC=C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCN1C(=O)C(C(=O)N2CCOCC2)[C@H]2C[C@@]1(C)Oc1c2cccc1
• InChI: InChI=1S/C20H24N2O4/c1-3-8-22-19(24)17(18(23)21-9-11-25-12-10-21)15-13-20(22,2)26-16-7-5-4-6-14(15)16/h3-7,15,17H,1,8-13H2,2H3/t15?,17?,20-/m1/s1
• InChIKey: DGPRBILWCFOGOL-MKJPBZQASA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-9-methyl-12-(morpholine-4-carbonyl)-10-(prop-2-en-1-yl)-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-(morpholine-4-carbonyl)-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2(7),3,5-trien-11-one

登记号

• PubChem SID: 164246308
• PubChem CID: 16397520

理论计算性质

• Acid pKa: 12.340309
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4133394
• LogD (pH = 7.4): 1.4133345
• Log P: 1.4133394
• 摩尔折射率: 96.9077 cm^3
• 极化性: 37.484417 Å^3
• 极化表面积: 59.08 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

• 分类: Derivatives & analogs of Natural Compounds