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

• ChemBase编号: 381904
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C18H24FN3O2/c1-12-14-8-13(19)2-3-15(14)20-16(12)9-21-10-17(18(23)11-21)22-4-6-24-7-5-22/h2-3,8,17-18,20,23H,4-7,9-11H2,1H3/t17-,18-/m0/s1
• InChIKey: BKJDLRMGELPLRO-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.183591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0983374
• LogD (pH = 7.4): 0.67623335
• Log P: 1.6475803
• 摩尔折射率: 91.5796 cm^3
• 极化性: 36.42111 Å^3
• 极化表面积: 51.73 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -1.59
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 3