[2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase编号: 448942
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(C(Cc2c(C1)cccc2)CN(CC(CN1CCOCC1)(C)C)C)C
• Canonical SMILES: CN(CC(CN1CCOCC1)(C)C)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C21H35N3O/c1-21(2,17-24-9-11-25-12-10-24)16-22(3)15-20-13-18-7-5-6-8-19(18)14-23(20)4/h5-8,20H,9-17H2,1-4H3
• InChIKey: HKZMVVJLYLQKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine
• IUPAC传统名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](methyl)[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• 别名: (2,2-dimethyl-3-morpholin-4-ylpropyl)methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7592636
• LogD (pH = 7.4): 0.72288007
• Log P: 2.8647215
• 摩尔折射率: 106.3179 cm^3
• 极化性: 41.720745 Å^3
• 极化表面积: 18.95 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: 0
• Log P: 2.64
• LOG S: -2.97
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6