N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 712774
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C20H25N3O2/c1-15-6-5-9-20(25)23(15)11-10-19(24)21-13-18-12-16-7-3-4-8-17(16)14-22(18)2/h3-9,18H,10-14H2,1-2H3,(H,21,24)
• InChIKey: PHRHTGSCGTWGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.840047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7475291
• LogD (pH = 7.4): 0.952759
• Log P: 1.4171134
• 摩尔折射率: 101.8755 cm^3
• 极化性: 38.108654 Å^3
• 极化表面积: 52.65 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: 1.34
• LOG S: -2.82
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5