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

• ChemBase编号: 679128
• 分子式: C15H22FN5
• 平均质量: 291.3670832
• 单一同位素质量: 291.18592395
• SMILES: n1c(N2C[C@H](C3CC3)[C@H](C2)N)ncc(c1N1CCCC1)F
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C15H22FN5/c16-12-7-18-15(19-14(12)20-5-1-2-6-20)21-8-11(10-3-4-10)13(17)9-21/h7,10-11,13H,1-6,8-9,17H2/t11-,13+/m1/s1
• InChIKey: CVDUYQQDAZEKFO-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0310062
• LogD (pH = 7.4): -0.37244466
• Log P: 1.9859697
• 摩尔折射率: 81.8766 cm^3
• 极化性: 30.099516 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.83
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3