1-tert-butyl-4-(6-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrrolidin-2-one

• ChemBase编号: 636603
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CC(C(=O)N2Cc3c(cc(cc3)OC)CC2)C1)C(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-19(2,3)21-12-15(10-17(21)22)18(23)20-8-7-13-9-16(24-4)6-5-14(13)11-20/h5-6,9,15H,7-8,10-12H2,1-4H3
• InChIKey: FCLBXIFYDNKQPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-(6-methoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
• 别名: 1-tert-butyl-4-[(6-methoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3237782
• LogD (pH = 7.4): 1.3237783
• Log P: 1.3237783
• 摩尔折射率: 93.0471 cm^3
• 极化性: 35.901653 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3