(2R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl pyridine-3-carboxylate

• ChemBase编号: 184835
• 分子式: C25H31NO3
• 平均质量: 393.51854
• 单一同位素质量: 393.23039386
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1=O)C)CC(OC(=O)c1cnccc1)CC2)C
• Canonical SMILES: O=C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)c1cccnc1
• InChI: InChI=1S/C25H31NO3/c1-24-11-9-18(29-23(28)16-4-3-13-26-15-16)14-17(24)5-6-19-20-7-8-22(27)25(20,2)12-10-21(19)24/h3-5,13,15,18-21H,6-12,14H2,1-2H3/t18?,19?,20?,21?,24-,25-/m0/s1
• InChIKey: KNXPPCLGHUVEJL-WFLJIZOKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl pyridine-3-carboxylate
• IUPAC传统名: (2R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl pyridine-3-carboxylate

登记号

• PubChem SID: 164240745
• PubChem CID: 16396097

理论计算性质

• Acid pKa: 19.957706
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.637194
• LogD (pH = 7.4): 4.6393056
• Log P: 4.6393323
• 摩尔折射率: 112.324 cm^3
• 极化性: 43.91528 Å^3
• 极化表面积: 56.26 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: Rare Derivatives of Natural Compounds