(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 448665
• 分子式: C17H26FN5O
• 平均质量: 335.4196432
• 单一同位素质量: 335.2121387
• SMILES: n1c(N2C[C@@H]([C@H](C2)N(C)C)C2CC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)c1ncc(c(n1)N1CCOCC1)F)C
• InChI: InChI=1S/C17H26FN5O/c1-21(2)15-11-23(10-13(15)12-3-4-12)17-19-9-14(18)16(20-17)22-5-7-24-8-6-22/h9,12-13,15H,3-8,10-11H2,1-2H3/t13-,15+/m1/s1
• InChIKey: XHWGQTHUZCXPAR-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1501828
• LogD (pH = 7.4): 0.3064396
• Log P: 2.1773
• 摩尔折射率: 93.4794 cm^3
• 极化性: 34.489685 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.61
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4