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

• ChemBase编号: 615668
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: n1(c2c(c(c1C)CC(=O)N1C[C@H](CC1)O)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O3/c1-14-18(11-21(28)24-10-9-17(26)13-24)22-19(3-2-4-20(22)27)25(14)12-15-5-7-16(23)8-6-15/h5-8,17,26H,2-4,9-13H2,1H3/t17-/m0/s1
• InChIKey: RBVCAMGGAIKSBC-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.812365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9517726
• LogD (pH = 7.4): 1.9517726
• Log P: 1.9517726
• 摩尔折射率: 105.7745 cm^3
• 极化性: 39.677433 Å^3
• 极化表面积: 62.54 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.56
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4