3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]urea

• ChemBase编号: 610643
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(C(=O)c2nccnc2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1nccnc1)C
• InChI: InChI=1S/C15H23N5O2/c1-10(2)11-8-20(9-13(11)18-15(22)19(3)4)14(21)12-7-16-5-6-17-12/h5-7,10-11,13H,8-9H2,1-4H3,(H,18,22)/t11-,13+/m0/s1
• InChIKey: SHFLKJMYHKAYGC-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(pyrazin-2-ylcarbonyl)pyrrolidin-3-yl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.631479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4834741
• LogD (pH = 7.4): -0.48347375
• Log P: -0.48347372
• 摩尔折射率: 82.2403 cm^3
• 极化性: 31.451548 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.68
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3