N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 426310
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2nccnc2)C1)C1CC1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1nccnc1)\C
• InChI: InChI=1S/C17H24N4O/c1-3-12(2)9-21-10-14(13-4-5-13)16(11-21)20-17(22)15-8-18-6-7-19-15/h3,6-8,13-14,16H,4-5,9-11H2,1-2H3,(H,20,22)/b12-3+/t14-,16+/m1/s1
• InChIKey: INTMZAJPELLTGI-OASCNCMYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(2E)-2-methyl-2-buten-1-yl]-3-pyrrolidinyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.613084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8074201
• LogD (pH = 7.4): -0.057314377
• Log P: 1.0733455
• 摩尔折射率: 86.815 cm^3
• 极化性: 33.301636 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.15
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5