N-(9H-fluoren-9-yl)-2-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 433244
• 分子式: C29H25N3O2
• 平均质量: 447.5277
• 单一同位素质量: 447.19467706
• SMILES: c1(c(=O)[nH]c(cc1)CN1Cc2c(CC1)cccc2)C(=O)NC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCc2c(C1)cccc2)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H25N3O2/c33-28-26(14-13-21(30-28)18-32-16-15-19-7-1-2-8-20(19)17-32)29(34)31-27-24-11-5-3-9-22(24)23-10-4-6-12-25(23)27/h1-14,27H,15-18H2,(H,30,33)(H,31,34)
• InChIKey: HXKGPELHCORAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-2-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-9H-fluoren-9-yl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.165991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0403519
• LogD (pH = 7.4): 3.5800424
• Log P: 3.8318021
• 摩尔折射率: 135.8239 cm^3
• 极化性: 52.369587 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.53
• LOG S: -6.45
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4