2-(4-{6-azabicyclo[3.2.1]octane-6-carbonyl}piperidin-1-yl)-7-methanesulfonyl-4-methylquinazoline

• ChemBase编号: 523966
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: N1(C(=O)C2CCN(c3nc4c(c(n3)C)ccc(S(=O)(=O)C)c4)CC2)C2CC(C1)CCC2
• Canonical SMILES: O=C(N1CC2CC1CCC2)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C23H30N4O3S/c1-15-20-7-6-19(31(2,29)30)13-21(20)25-23(24-15)26-10-8-17(9-11-26)22(28)27-14-16-4-3-5-18(27)12-16/h6-7,13,16-18H,3-5,8-12,14H2,1-2H3
• InChIKey: AHPJNYZRSBEGKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-azabicyclo[3.2.1]octane-6-carbonyl}piperidin-1-yl)-7-methanesulfonyl-4-methylquinazoline
• IUPAC传统名: 2-(4-{6-azabicyclo[3.2.1]octane-6-carbonyl}piperidin-1-yl)-7-methanesulfonyl-4-methylquinazoline
• 别名: 2-[4-(6-azabicyclo[3.2.1]oct-6-ylcarbonyl)-1-piperidinyl]-4-methyl-7-(methylsulfonyl)quinazoline

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.143089
• LogD (pH = 7.4): 2.1432314
• Log P: 2.143233
• 摩尔折射率: 120.9209 cm^3
• 极化性: 47.898804 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -4.21
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2