N-{2-[2-methyl-2-(pyrrolidin-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 650277
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)C(N2CCCC2)(C)C)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)C(N1CCCC1)(C)C
• InChI: InChI=1S/C22H31N3O3/c1-22(2,25-10-3-4-11-25)21(27)24-12-9-16-7-8-18(14-17(16)15-24)23-20(26)19-6-5-13-28-19/h7-8,14,19H,3-6,9-13,15H2,1-2H3,(H,23,26)
• InChIKey: ZRHXAHRQHWIFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-methyl-2-(pyrrolidin-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[2-methyl-2-(pyrrolidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• 别名: N-[2-(2-methyl-2-pyrrolidin-1-ylpropanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.801301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7616642
• LogD (pH = 7.4): 0.978278
• Log P: 2.1615942
• 摩尔折射率: 110.9614 cm^3
• 极化性: 42.22623 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4