1-{2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 679227
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cn1c(=O)cc(c2c1cccc2)C)O
• InChI: InChI=1S/C21H26N2O4/c1-14-11-19(25)23(16-6-4-3-5-15(14)16)13-20(26)22-9-7-21(8-10-22)17(24)12-18(21)27-2/h3-6,11,17-18,24H,7-10,12-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: NAVVJRLHIXXBRF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-{2-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-4-methylquinolin-2-one
• 别名: 1-{2-[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]-2-oxoethyl}-4-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.582506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40598127
• LogD (pH = 7.4): 0.40598127
• Log P: 0.4059813
• 摩尔折射率: 102.0804 cm^3
• 极化性: 39.325436 Å^3
• 极化表面积: 70.08 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: 1.56
• LOG S: -3.23
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3