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

• ChemBase编号: 519316
• 分子式: C15H22FN5O
• 平均质量: 307.3664832
• 单一同位素质量: 307.18083857
• SMILES: n1c(N2C[C@H](C3CC3)[C@H](C2)N)ncc(c1N1CCOCC1)F
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C15H22FN5O/c16-12-7-18-15(19-14(12)20-3-5-22-6-4-20)21-8-11(10-1-2-10)13(17)9-21/h7,10-11,13H,1-6,8-9,17H2/t11-,13+/m1/s1
• InChIKey: ZGRXLCSEMPOTRI-YPMHNXCESA-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]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 极化性: 30.827723 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6549692
• LogD (pH = 7.4): -0.9967383
• Log P: 1.3616717
• 摩尔折射率: 83.4101 cm^3

Provided by Chembridge

• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.05