(2S)-4,4-difluoro-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 842345
• 分子式: C14H19F2N5O2
• 平均质量: 327.3297664
• 单一同位素质量: 327.15068131
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)[C@@H]1CC(CN1)(F)F
• Canonical SMILES: O=C([C@H]1NCC(C1)(F)F)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H19F2N5O2/c15-14(16)6-11(18-8-14)13(22)17-7-10-5-12(20-9-19-10)21-1-3-23-4-2-21/h5,9,11,18H,1-4,6-8H2,(H,17,22)/t11-/m0/s1
• InChIKey: PAYBMZPBECHBPS-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4,4-difluoro-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-4,4-difluoro-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 4,4-difluoro-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-L-prolinamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.629387
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8923687
• LogD (pH = 7.4): 0.03815513
• Log P: 0.07965105
• 摩尔折射率: 78.9643 cm^3
• 极化性: 29.683521 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.0
• LOG S: -1.19
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4