[(3aS,6aS)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase编号: 508795
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C19H21FN2O2/c1-12-7-16(15-5-4-14(20)8-17(15)21-12)18(24)22-9-13-3-2-6-19(13,10-22)11-23/h4-5,7-8,13,23H,2-3,6,9-11H2,1H3/t13-,19+/m1/s1
• InChIKey: DJNJHQCGCGMTLE-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,6aS)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC传统名: [(3aS,6aS)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• 别名: [(3aS*,6aS*)-2-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9156339
• LogD (pH = 7.4): 1.9167662
• Log P: 1.9167806
• 摩尔折射率: 89.1148 cm^3
• 极化性: 35.088596 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.76
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2