1-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 641908
• 分子式: C14H22FN5O
• 平均质量: 295.3557832
• 单一同位素质量: 295.18083857
• SMILES: N1(c2ncc(cn2)F)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: Fc1cnc(nc1)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C14H22FN5O/c1-9(2)11-7-20(13-16-5-10(15)6-17-13)8-12(11)18-14(21)19(3)4/h5-6,9,11-12H,7-8H2,1-4H3,(H,18,21)/t11-,12+/m0/s1
• InChIKey: ULSZLQUBUGWTBE-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-1-(5-fluoro-2-pyrimidinyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.154149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2740307
• LogD (pH = 7.4): 1.2740495
• Log P: 1.2740499
• 摩尔折射率: 79.3096 cm^3
• 极化性: 29.443546 Å^3
• 极化表面积: 61.36 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: 2.6
• LOG S: -3.58
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3