(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-decahydronaphthalene-1-carboxylic acid

• ChemBase编号: 304826
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C1C[C@@]([C@H]2[C@](C1)([C@H](C(=C)CC2)CCC1=CCNC1=O)C)(C(=O)O)C
• Canonical SMILES: C=C1CC[C@@H]2[C@]([C@H]1CCC1=CCNC1=O)(C)CCC[C@]2(C)C(=O)O
• InChI: InChI=1S/C20H29NO3/c1-13-5-8-16-19(2,10-4-11-20(16,3)18(23)24)15(13)7-6-14-9-12-21-17(14)22/h9,15-16H,1,4-8,10-12H2,2-3H3,(H,21,22)(H,23,24)/t15-,16+,19+,20-/m0/s1
• InChIKey: QPZWQHWLUYSNMG-FIYPYCPBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-decahydronaphthalene-1-carboxylic acid
• IUPAC传统名: (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-1,5-dihydropyrrol-3-yl)ethyl]-hexahydro-2H-naphthalene-1-carboxylic acid
• 别名: BBP01127

理论计算性质

• Acid pKa: 4.5310054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4658942
• LogD (pH = 7.4): 0.694259
• Log P: 3.4780061
• 摩尔折射率: 93.9458 cm^3
• 极化性: 36.615788 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder