2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline

• ChemBase编号: 484920
• 分子式: C22H30N4O4S
• 平均质量: 446.563
• 单一同位素质量: 446.19877646
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C22H30N4O4S/c1-14-12-26(13-15(2)30-14)21(27)17-7-9-25(10-8-17)22-23-16(3)19-6-5-18(31(4,28)29)11-20(19)24-22/h5-6,11,14-15,17H,7-10,12-13H2,1-4H3/t14-,15+
• InChIKey: SNSRWEQXPXNGEY-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline
• IUPAC传统名: 2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-7-methanesulfonyl-4-methylquinazoline
• 别名: 2-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-piperidinyl)-4-methyl-7-(methylsulfonyl)quinazoline

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5115978
• LogD (pH = 7.4): 1.5117391
• Log P: 1.5117409
• 摩尔折射率: 119.6798 cm^3
• 极化性: 47.489147 Å^3
• 极化表面积: 92.7 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.71
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 2