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

• ChemBase编号: 715986
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(=O)NC(C(=O)NCCCN2c3c(CCC2)cccc3)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c26-21-18-10-3-1-8-17(18)15-19(24-21)22(27)23-12-6-14-25-13-5-9-16-7-2-4-11-20(16)25/h1-4,7-8,10-11,19H,5-6,9,12-15H2,(H,23,27)(H,24,26)
• InChIKey: RRDSGMYKESLSSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.706251
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3569965
• LogD (pH = 7.4): 2.643107
• Log P: 2.6483054
• 摩尔折射率: 107.1851 cm^3
• 极化性: 40.13822 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.61
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5