1-methyl-2-oxo-N-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 614627
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)c1c(=O)n(ccc1)C)c1ccccc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-24-9-5-8-18(21(24)28)20(27)23-19-16-12-25-10-11-26(13-16)15-22(19,14-25)17-6-3-2-4-7-17/h2-9,16,19H,10-15H2,1H3,(H,23,27)
• InChIKey: OCBQRCYAYRFFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}pyridine-3-carboxamide
• 别名: 1-methyl-2-oxo-N-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.241286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.527488
• LogD (pH = 7.4): -0.76956564
• Log P: 0.45555136
• 摩尔折射率: 109.2961 cm^3
• 极化性: 41.86391 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.64
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 3