1-(methoxymethyl)-N-[(3R,4S)-4-propyl-1-(pyrazin-2-yl)pyrrolidin-3-yl]cyclobutane-1-carboxamide

• ChemBase编号: 471625
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(c2nccnc2)C[C@H](NC(=O)C2(COC)CCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(CCC1)COC)c1nccnc1
• InChI: InChI=1S/C18H28N4O2/c1-3-5-14-11-22(16-10-19-8-9-20-16)12-15(14)21-17(23)18(13-24-2)6-4-7-18/h8-10,14-15H,3-7,11-13H2,1-2H3,(H,21,23)/t14-,15-/m0/s1
• InChIKey: GSJVRZJNFSUFCC-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(3R,4S)-4-propyl-1-(pyrazin-2-yl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(3R,4S)-4-propyl-1-(pyrazin-2-yl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[(3R*,4S*)-4-propyl-1-(2-pyrazinyl)-3-pyrrolidinyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7215527
• LogD (pH = 7.4): 1.7216611
• Log P: 1.7216624
• 摩尔折射率: 93.092 cm^3
• 极化性: 35.910316 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.39
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7