N-(9H-fluoren-9-yl)-2-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 827377
• 分子式: C30H33N3O2
• 平均质量: 467.60192
• 单一同位素质量: 467.25727731
• SMILES: c1(c(=O)[nH]c(cc1)CN1C2CC(C1)(CC(C2)(C)C)C)C(=O)NC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CC2(CC1CC(C2)(C)C)C)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H33N3O2/c1-29(2)14-20-15-30(3,17-29)18-33(20)16-19-12-13-25(27(34)31-19)28(35)32-26-23-10-6-4-8-21(23)22-9-5-7-11-24(22)26/h4-13,20,26H,14-18H2,1-3H3,(H,31,34)(H,32,35)
• InChIKey: HHYUWDLUHDVPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-2-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-2-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1H-pyridine-3-carboxamide
• 别名: N-9H-fluoren-9-yl-2-oxo-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.229699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.086694
• LogD (pH = 7.4): 2.6866784
• Log P: 4.025755
• 摩尔折射率: 140.4767 cm^3
• 极化性: 55.007496 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: 4.93
• LOG S: -6.77
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4