3-{[(3S,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 583000
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C23H33N3O3/c1-15-4-5-18-7-19(23(28)24-22(18)6-15)10-26-12-20(21(13-26)14-27)11-25-8-16(2)29-17(3)9-25/h4-7,16-17,20-21,27H,8-14H2,1-3H3,(H,24,28)/t16-,17+,20-,21-/m1/s1
• InChIKey: YWAIDIFTGIMTBQ-HRQSHJORSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3S,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methyl-1H-quinolin-2-one
• 别名: 3-{[(3S*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.553562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9406183
• LogD (pH = 7.4): -0.33383372
• Log P: 1.602985
• 摩尔折射率: 117.9619 cm^3
• 极化性: 44.76221 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.6
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 5