3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 452917
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCNCc2c(nc(cc2C)C)OC)Cc2c(CC1)cccc2
• Canonical SMILES: COc1nc(C)cc(c1CNCCC(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C21H27N3O2/c1-15-12-16(2)23-21(26-3)19(15)13-22-10-8-20(25)24-11-9-17-6-4-5-7-18(17)14-24/h4-7,12,22H,8-11,13-14H2,1-3H3
• InChIKey: RMQWVKLRFULQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}propan-1-one
• 别名: 3-(3,4-dihydroisoquinolin-2(1H)-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-oxopropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13449681
• LogD (pH = 7.4): 1.5867723
• Log P: 2.5152671
• 摩尔折射率: 103.8803 cm^3
• 极化性: 39.964767 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.43
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6