3-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 692472
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)Cc1cc2cccc(c2[nH]c1=O)C)C
• InChI: InChI=1S/C18H24N2O3/c1-11(2)23-16-10-20(9-15(16)21)8-14-7-13-6-4-5-12(3)17(13)19-18(14)22/h4-7,11,15-16,21H,8-10H2,1-3H3,(H,19,22)/t15-,16-/m0/s1
• InChIKey: ZIVUKQWULIWAMR-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}-8-methyl-1H-quinolin-2-one
• 别名: 3-{[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]methyl}-8-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.441181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5965621
• LogD (pH = 7.4): 1.1723391
• Log P: 1.9184042
• 摩尔折射率: 92.0536 cm^3
• 极化性: 34.757168 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.79
• LOG S: -3.04
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4