(3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 315786
• 分子式: C13H22N4
• 平均质量: 234.34058
• 单一同位素质量: 234.18444672
• SMILES: N1(c2nc(ncc2C)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nc(C)ncc1C
• InChI: InChI=1S/C13H22N4/c1-4-5-11-7-17(8-12(11)14)13-9(2)6-15-10(3)16-13/h6,11-12H,4-5,7-8,14H2,1-3H3/t11-,12-/m0/s1
• InChIKey: KHLJKIXIHOOBOI-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(2,5-dimethylpyrimidin-4-yl)-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(2,5-dimethyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4885886
• LogD (pH = 7.4): -0.05352126
• Log P: 2.366561
• 摩尔折射率: 71.2648 cm^3
• 极化性: 26.892445 Å^3
• 极化表面积: 55.04 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: 1.47
• LOG S: -1.16
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3