N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 852975
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C25H33N3O3/c29-23-21(24(30)26-14-19-13-17-8-9-18(19)12-17)15-28(20-6-2-3-7-20)16-22(23)25(31)27-10-4-1-5-11-27/h8-9,15-20H,1-7,10-14H2,(H,26,30)/t17-,18+,19-/m1/s1
• InChIKey: JPVFNHIWYNEZCW-CEXWTWQISA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-cyclopentyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.425426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5116012
• LogD (pH = 7.4): 2.511602
• Log P: 2.511602
• 摩尔折射率: 121.505 cm^3
• 极化性: 46.036896 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -6.59
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5