3-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 626930
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C17H23N3O2/c1-18(2)15-10-20(11-16(15)21)9-13-8-12-6-4-5-7-14(12)19(3)17(13)22/h4-8,15-16,21H,9-11H2,1-3H3/t15-,16-/m0/s1
• InChIKey: ZEVUEQYDXZLYAX-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-1-methylquinolin-2-one
• 别名: 3-{[(3S*,4S*)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.186021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.716135
• LogD (pH = 7.4): -1.0798794
• Log P: 0.561286
• 摩尔折射率: 87.9365 cm^3
• 极化性: 33.82599 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.06
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 3