4-[(2S)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 635883
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)([C@H]1N(Cc2cnc(nc2)c2cc(ccc2)C)CCC1)N1CCOCC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c1-16-4-2-5-18(12-16)20-22-13-17(14-23-20)15-25-7-3-6-19(25)21(26)24-8-10-27-11-9-24/h2,4-5,12-14,19H,3,6-11,15H2,1H3/t19-/m0/s1
• InChIKey: AKCSDOAWQRVFSP-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• 别名: 4-(1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-L-prolyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54860306
• LogD (pH = 7.4): 2.0624218
• Log P: 2.2904842
• 摩尔折射率: 115.7783 cm^3
• 极化性: 40.95996 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.47
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4