1-(methoxymethyl)-N-[(3R,4S)-1-(3-methylpyrazin-2-yl)-4-propylpyrrolidin-3-yl]cyclopropane-1-carboxamide

• ChemBase编号: 827089
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(c2nccnc2C)C[C@H](NC(=O)C2(CC2)COC)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(CC1)COC)c1nccnc1C
• InChI: InChI=1S/C18H28N4O2/c1-4-5-14-10-22(16-13(2)19-8-9-20-16)11-15(14)21-17(23)18(6-7-18)12-24-3/h8-9,14-15H,4-7,10-12H2,1-3H3,(H,21,23)/t14-,15-/m0/s1
• InChIKey: QLSAYQNKPSGKME-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(3R,4S)-1-(3-methylpyrazin-2-yl)-4-propylpyrrolidin-3-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(3R,4S)-1-(3-methylpyrazin-2-yl)-4-propylpyrrolidin-3-yl]cyclopropane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[(3R*,4S*)-1-(3-methyl-2-pyrazinyl)-4-propyl-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.245267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4082828
• LogD (pH = 7.4): 1.4084617
• Log P: 1.408464
• 摩尔折射率: 93.0825 cm^3
• 极化性: 35.835495 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: 1.96
• LOG S: -3.3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7