1-[(2-fluorophenyl)methyl]-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 656899
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CN1[C@H](CO)CCC1)Cc1c(F)cccc1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1cc2ccc(cc2n(c1=O)Cc1ccccc1F)OC
• InChI: InChI=1S/C23H25FN2O3/c1-29-20-9-8-16-11-18(13-25-10-4-6-19(25)15-27)23(28)26(22(16)12-20)14-17-5-2-3-7-21(17)24/h2-3,5,7-9,11-12,19,27H,4,6,10,13-15H2,1H3/t19-/m0/s1
• InChIKey: XNMXFASVSMCURF-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methoxyquinolin-2-one
• 别名: 1-(2-fluorobenzyl)-3-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-7-methoxy-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.112012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1663874
• LogD (pH = 7.4): 1.5700456
• Log P: 2.7697005
• 摩尔折射率: 111.0494 cm^3
• 极化性: 42.22243 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.77
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 5