2-cyclobutyl-N-[(3R,4S)-4-propyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 548060
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(c2ncccn2)C[C@H](NC(=O)CC2CCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CC1CCC1)c1ncccn1
• InChI: InChI=1S/C17H26N4O/c1-2-5-14-11-21(17-18-8-4-9-19-17)12-15(14)20-16(22)10-13-6-3-7-13/h4,8-9,13-15H,2-3,5-7,10-12H2,1H3,(H,20,22)/t14-,15-/m0/s1
• InChIKey: HLPOWIMJXAZSIZ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-[(3R,4S)-4-propyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-cyclobutyl-N-[(3R,4S)-4-propyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]acetamide
• 别名: 2-cyclobutyl-N-[(3R*,4S*)-4-propyl-1-(2-pyrimidinyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.431073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5859034
• LogD (pH = 7.4): 2.58803
• Log P: 2.5880573
• 摩尔折射率: 87.2508 cm^3
• 极化性: 33.37016 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.9
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6