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

• ChemBase编号: 571395
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: n1(c2c(c(c1C)CC(=O)N1[C@H](CO)CCC1)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O3/c1-15-19(12-22(29)25-11-3-4-18(25)14-27)23-20(5-2-6-21(23)28)26(15)13-16-7-9-17(24)10-8-16/h7-10,18,27H,2-6,11-14H2,1H3/t18-/m0/s1
• InChIKey: FQZNAJDJXBITSI-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.469135
• LogD (pH = 7.4): 2.4691353
• Log P: 2.4691353
• 摩尔折射率: 110.4191 cm^3
• 极化性: 41.512478 Å^3
• 极化表面积: 62.54 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.9
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5