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

• ChemBase编号: 565137
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(CNC(=O)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCC1)NCC1CCN(C1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C20H26FN3O/c1-13-17-9-16(21)5-6-18(17)23-19(13)12-24-8-7-14(11-24)10-22-20(25)15-3-2-4-15/h5-6,9,14-15,23H,2-4,7-8,10-12H2,1H3,(H,22,25)
• InChIKey: QEDQKFYFGVJXRA-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)cyclobutanecarboxamide
• IUPAC传统名: N-({1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-({1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.78294
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.10941186
• LogD (pH = 7.4): 1.6018364
• Log P: 2.9015071
• 摩尔折射率: 97.7663 cm^3
• 极化性: 38.474674 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.64
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5