methyl 4-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]carbamoyl}butanoate

• ChemBase编号: 591746
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(CN(C(=O)CCCC(=O)OC)C)Cc2c(C1)cccc2)C
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C18H26N2O3/c1-19-12-15-8-5-4-7-14(15)11-16(19)13-20(2)17(21)9-6-10-18(22)23-3/h4-5,7-8,16H,6,9-13H2,1-3H3
• InChIKey: XVDZNDIDAXQXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]carbamoyl}butanoate
• 别名: methyl 5-{methyl[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amino}-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6575363
• LogD (pH = 7.4): 1.0854051
• Log P: 1.6751624
• 摩尔折射率: 90.1342 cm^3
• 极化性: 35.19211 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.92
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7