(3S,4R)-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 467246
• 分子式: C17H28FN5O
• 平均质量: 337.4355232
• 单一同位素质量: 337.22778876
• SMILES: n1c(N2C[C@H]([C@@H](C2)N(C)C)C(C)C)ncc(c1N1CCOCC1)F
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)c1ncc(c(n1)N1CCOCC1)F)C
• InChI: InChI=1S/C17H28FN5O/c1-12(2)13-10-23(11-15(13)21(3)4)17-19-9-14(18)16(20-17)22-5-7-24-8-6-22/h9,12-13,15H,5-8,10-11H2,1-4H3/t13-,15+/m0/s1
• InChIKey: RETVBGQNRRWSIJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-4-isopropyl-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): -0.6867465
• LogD (pH = 7.4): 0.76936215
• Log P: 2.641026
• 摩尔折射率: 95.2816 cm^3
• 极化性: 35.206844 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: 2.83
• LOG S: -3.07
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4