2-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline

• ChemBase编号: 393395
• 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)N1CC(C(=O)N2C[C@@H](O[C@@H](C2)C)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H30N4O3/c1-14-11-26(12-15(2)29-14)21(27)17-6-5-9-25(13-17)22-23-16(3)19-8-7-18(28-4)10-20(19)24-22/h7-8,10,14-15,17H,5-6,9,11-13H2,1-4H3/t14-,15+,17?
• InChIKey: YJYSLCQFSBNYFM-FKEKPDDDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline
• IUPAC传统名: 2-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-7-methoxy-4-methylquinazoline
• 别名: 2-(3-{[(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): 2.4888842
• LogD (pH = 7.4): 2.666838
• Log P: 2.6696684
• 摩尔折射率: 111.9854 cm^3
• 极化性: 44.00344 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: 4.05
• LOG S: -4.27
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2