2-amino-1-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 707546
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)C(N)(C)C)CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)C(N)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-20(2,21)19(24)23-8-5-6-16(13-23)22-9-7-14-10-17(25-3)18(26-4)11-15(14)12-22/h10-11,16H,5-9,12-13,21H2,1-4H3
• InChIKey: NQCAXUCOXMBBLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: 1-[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-methyl-1-oxo-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3225715
• LogD (pH = 7.4): -0.16700104
• Log P: 1.4276923
• 摩尔折射率: 102.9051 cm^3
• 极化性: 40.18489 Å^3
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 4