(3R,4S)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-propylpyrrolidin-3-amine

• ChemBase编号: 487278
• 分子式: C14H22N4
• 平均质量: 246.35128
• 单一同位素质量: 246.18444672
• SMILES: N1(c2c3c(ncn2)CCC3)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1ncnc2c1CCC2
• InChI: InChI=1S/C14H22N4/c1-2-4-10-7-18(8-12(10)15)14-11-5-3-6-13(11)16-9-17-14/h9-10,12H,2-8,15H2,1H3/t10-,12-/m0/s1
• InChIKey: BRAGPPUHOMAHLN-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-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): -1.1737635
• LogD (pH = 7.4): -0.2184542
• Log P: 2.1535172
• 摩尔折射率: 74.0566 cm^3
• 极化性: 28.001938 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: 1.85
• LOG S: -1.57
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3