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

• ChemBase编号: 756126
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: C(=O)([C@H]1N(Cc2cnc(nc2)SC)CCC1)N1CCOCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C15H22N4O2S/c1-22-15-16-9-12(10-17-15)11-19-4-2-3-13(19)14(20)18-5-7-21-8-6-18/h9-10,13H,2-8,11H2,1H3/t13-/m0/s1
• InChIKey: VXNSNUWSEAIDJO-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• 别名: 4-(1-{[2-(methylthio)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): -0.20359324
• LogD (pH = 7.4): 0.76679695
• Log P: 0.81578153
• 摩尔折射率: 88.0309 cm^3
• 极化性: 33.857834 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: 0.1
• LOG S: -2.95
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4