(3S,4S)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 578182
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C19H26FN3O/c1-21-16(10-14-9-15(20)5-6-17(14)21)11-22-12-18(19(24)13-22)23-7-3-2-4-8-23/h5-6,9-10,18-19,24H,2-4,7-8,11-13H2,1H3/t18-,19-/m0/s1
• InChIKey: MYSOWKBUOKJIIT-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(5-fluoro-1-methylindol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.18496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9280787
• LogD (pH = 7.4): 0.6259815
• Log P: 2.4267015
• 摩尔折射率: 94.5026 cm^3
• 极化性: 37.570312 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.29
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 3