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

• ChemBase编号: 686244
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)([C@H]1N(Cc2nc(ncc2)C(C)C)CCC1)N1CCOCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1ccnc(n1)C(C)C)N1CCOCC1
• InChI: InChI=1S/C17H26N4O2/c1-13(2)16-18-6-5-14(19-16)12-21-7-3-4-15(21)17(22)20-8-10-23-11-9-20/h5-6,13,15H,3-4,7-12H2,1-2H3/t15-/m0/s1
• InChIKey: LUCSUMFVYXKBRF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-[(2-isopropylpyrimidin-4-yl)methyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{1-[(2-isopropylpyrimidin-4-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): 0.4905976
• LogD (pH = 7.4): 1.2638358
• Log P: 1.2920797
• 摩尔折射率: 88.6296 cm^3
• 极化性: 34.37731 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: -0.08
• LOG S: -2.76
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4