3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 715514
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: n1(c2c(c(c1C)CC(=O)N1CC(CC1)N)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: NC1CCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C22H26FN3O2/c1-14-17(11-21(28)25-10-9-16(24)13-25)22-19(7-4-8-20(22)27)26(14)12-15-5-2-3-6-18(15)23/h2-3,5-6,16H,4,7-13,24H2,1H3
• InChIKey: WCIALKSWIQFSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-2-methyl-6,7-dihydro-5H-indol-4-one
• 别名: 3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-1-(2-fluorobenzyl)-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 16.277672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.099422
• LogD (pH = 7.4): 0.08430316
• Log P: 1.8448907
• 摩尔折射率: 107.432 cm^3
• 极化性: 40.56431 Å^3
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.76
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 4