6-methoxy-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 354558
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(c2cc(NC(=O)N3Cc4c(cc(cc4)OC)CC3)ccc2C)C(=O)CCC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)Nc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C22H25N3O3/c1-15-5-7-18(13-20(15)25-10-3-4-21(25)26)23-22(27)24-11-9-16-12-19(28-2)8-6-17(16)14-24/h5-8,12-13H,3-4,9-11,14H2,1-2H3,(H,23,27)
• InChIKey: VIOGHBFJFIUNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 6-methoxy-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 6-methoxy-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.482347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.773654
• LogD (pH = 7.4): 2.7736535
• Log P: 2.773654
• 摩尔折射率: 109.6919 cm^3
• 极化性: 41.00231 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.68
• LOG S: -4.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3