N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(N-methylmethanesulfonamido)propanamide

• ChemBase编号: 624747
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N(CCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C17H27N3O3S/c1-18-12-15-8-6-5-7-14(15)11-16(18)13-19(2)17(21)9-10-20(3)24(4,22)23/h5-8,16H,9-13H2,1-4H3
• InChIKey: NOGZLIAHOOGOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-3-(N-methylmethanesulfonamido)propanamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-(N-methylmethanesulfonamido)propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-(methylsulfonyl)-N~1~-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-beta-alaninamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.222417
• LogD (pH = 7.4): -0.4794758
• Log P: 0.11028139
• 摩尔折射率: 95.8714 cm^3
• 极化性: 37.90589 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.69
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5