3-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase编号: 663067
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)N1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1c[nH]c2c(c1=O)cc(cc2)OC)O
• InChI: InChI=1S/C21H26N2O5/c1-3-28-18-11-17(24)21(18)6-8-23(9-7-21)20(26)15-12-22-16-5-4-13(27-2)10-14(16)19(15)25/h4-5,10,12,17-18,24H,3,6-9,11H2,1-2H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: XWPHPYAYBUVZRP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-6-methoxy-1H-quinolin-4-one
• 别名: 3-{[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-6-methoxyquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.782906
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.901542
• LogD (pH = 7.4): 0.76208025
• Log P: 0.9037047
• 摩尔折射率: 105.6235 cm^3
• 极化性: 39.94715 Å^3
• 极化表面积: 88.1 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: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.82
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 4