3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 666913
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C18H24N2O2/c1-11-5-12(2)17-15(6-11)7-16(18(21)19-17)10-20-8-13(3)22-14(4)9-20/h5-7,13-14H,8-10H2,1-4H3,(H,19,21)/t13-,14+
• InChIKey: QBXKUFSTNMXJCL-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3121837
• LogD (pH = 7.4): 2.8298037
• Log P: 3.0621605
• 摩尔折射率: 91.1323 cm^3
• 极化性: 34.061317 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.0
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2