1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}methanesulfonamide

• ChemBase编号: 669569
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: [C@]12(C([C@@H](CC1=O)CC2)(C)C)CS(=O)(=O)NCc1nc(c2c(n1)c(ccc2)C)N1CCCC1
• Canonical SMILES: O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2)(C)C
• InChI: InChI=1S/C24H32N4O3S/c1-16-7-6-8-18-21(16)26-20(27-22(18)28-11-4-5-12-28)14-25-32(30,31)15-24-10-9-17(13-19(24)29)23(24,2)3/h6-8,17,25H,4-5,9-15H2,1-3H3/t17-,24-/m1/s1
• InChIKey: PIDVIUHMOMDPRF-MZNJEOGPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: 1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}methanesulfonamide
• 别名: 1-[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]-N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.673761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2987704
• LogD (pH = 7.4): 4.2873173
• Log P: 4.3081183
• 摩尔折射率: 125.2829 cm^3
• 极化性: 49.766304 Å^3
• 极化表面积: 92.26 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: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.94
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5