(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

• ChemBase编号: 304535
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C1C=C([C@]2([C@H](C1)[C@]([C@@H](CC2)C)(CCC1=CCNC1=O)C)C)C(=O)O
• Canonical SMILES: O=C1NCC=C1CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C(=O)O)C
• InChI: InChI=1S/C20H29NO3/c1-13-7-10-20(3)15(18(23)24)5-4-6-16(20)19(13,2)11-8-14-9-12-21-17(14)22/h5,9,13,16H,4,6-8,10-12H2,1-3H3,(H,21,22)(H,23,24)/t13-,16-,19+,20+/m1/s1
• InChIKey: SMVIBINEORXRIL-MPRPZVOOSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
• IUPAC传统名: (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(2-oxo-1,5-dihydropyrrol-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• 别名: Echinophyllin C

登记号

• CAS号: 310433-44-4

理论计算性质

• Acid pKa: 4.6786118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5385022
• LogD (pH = 7.4): 0.760652
• Log P: 3.4200726
• 摩尔折射率: 95.0183 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