N-({1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 549975
• 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)CN1CC(CNC(=O)COC)CC1
• Canonical SMILES: COCC(=O)NCC1CCN(C1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C18H24FN3O2/c1-12-15-7-14(19)3-4-16(15)21-17(12)10-22-6-5-13(9-22)8-20-18(23)11-24-2/h3-4,7,13,21H,5-6,8-11H2,1-2H3,(H,20,23)
• InChIKey: BBDKCPQNTWLRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide
• 别名: N-({1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 15.303736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5078979
• LogD (pH = 7.4): 0.20335041
• Log P: 1.5030206
• 摩尔折射率: 92.2195 cm^3
• 极化性: 36.21333 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.64
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6