2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 365889
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H28N2O3/c24-19-15-17(21(26-19)10-3-4-11-21)20(25)22-12-6-14-23-13-5-8-16-7-1-2-9-18(16)23/h1-2,7,9,17H,3-6,8,10-15H2,(H,22,25)
• InChIKey: VIAJTILSTBLJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.800329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3862798
• LogD (pH = 7.4): 2.6723905
• Log P: 2.677589
• 摩尔折射率: 100.7093 cm^3
• 极化性: 38.805077 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.62
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5