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

• ChemBase编号: 369757
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(C(=O)N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H30N4O3/c1-14-12-26(13-15(2)29-14)21(27)17-7-9-25(10-8-17)22-23-16(3)19-6-5-18(28-4)11-20(19)24-22/h5-6,11,14-15,17H,7-10,12-13H2,1-4H3/t14-,15+
• InChIKey: UAKFYLNZIPAMIS-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-methoxy-4-methylquinazoline
• IUPAC传统名: 2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline
• 别名: 2-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-piperidinyl)-7-methoxy-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3304796
• LogD (pH = 7.4): 2.5108824
• Log P: 2.513761
• 摩尔折射率: 112.1394 cm^3
• 极化性: 44.00345 Å^3
• 极化表面积: 67.79 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: 2.96
• LOG S: -4.26
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2