(3R,4S)-1-(2-methylpyrimidine-5-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 608248
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: N1(C(=O)c2cnc(nc2)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C13H20N4O/c1-3-4-10-7-17(8-12(10)14)13(18)11-5-15-9(2)16-6-11/h5-6,10,12H,3-4,7-8,14H2,1-2H3/t10-,12-/m0/s1
• InChIKey: VUWYHDSOHQVJIZ-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(2-methylpyrimidine-5-carbonyl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(2-methylpyrimidine-5-carbonyl)-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(2-methylpyrimidin-5-yl)carbonyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8478532
• LogD (pH = 7.4): -1.7082438
• Log P: 0.2868212
• 摩尔折射率: 70.3533 cm^3
• 极化性: 26.833683 Å^3
• 极化表面积: 72.11 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: -0.52
• LOG S: -1.88
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3