N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2-(morpholin-3-yl)acetamide

• ChemBase编号: 726001
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(Cc2c(CC1)cccc2)C(CNC(=O)CC1NCCOC1)(C)C
• Canonical SMILES: O=C(CC1COCCN1)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C19H29N3O2/c1-19(2,14-21-18(23)11-17-13-24-10-8-20-17)22-9-7-15-5-3-4-6-16(15)12-22/h3-6,17,20H,7-14H2,1-2H3,(H,21,23)
• InChIKey: TYIPMEUIQULKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(morpholin-3-yl)acetamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-methylpropyl]-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.964587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7458532
• LogD (pH = 7.4): -0.25749528
• Log P: 1.2602755
• 摩尔折射率: 95.9393 cm^3
• 极化性: 37.68396 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 0.52
• LOG S: -2.06
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5