(15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl 3-(morpholin-4-yl)propanoate

• ChemBase编号: 186276
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: [C@@]12(C(C3C(c4c(cc(OC(=O)CCN5CCOCC5)cc4)CC3)CC2)CCC1=O)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2=O)C)CCN1CCOCC1
• InChI: InChI=1S/C25H33NO4/c1-25-10-8-20-19-5-3-18(30-24(28)9-11-26-12-14-29-15-13-26)16-17(19)2-4-21(20)22(25)6-7-23(25)27/h3,5,16,20-22H,2,4,6-15H2,1H3/t20?,21?,22?,25-/m0/s1
• InChIKey: PAEWODTUFUTSCJ-DJYNTIJESA-N

名称和登记号

名称

• IUPAC标准名: (15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl 3-(morpholin-4-yl)propanoate
• IUPAC传统名: (15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl 3-(morpholin-4-yl)propanoate

登记号

• PubChem SID: 164242186
• PubChem CID: 16396534

理论计算性质

• Acid pKa: 19.957535
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0349813
• LogD (pH = 7.4): 4.071228
• Log P: 4.129866
• 摩尔折射率: 115.4368 cm^3
• 极化性: 45.28187 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 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