N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 647157
• 分子式: C16H22FN5O2
• 平均质量: 335.3765832
• 单一同位素质量: 335.17575319
• SMILES: c1(c(C(=O)NC[C@H]2NC[C@H](C2)F)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C16H22FN5O2/c17-11-8-12(20-9-11)10-21-15(23)13-14(19-5-4-18-13)16(24)22-6-2-1-3-7-22/h4-5,11-12,20H,1-3,6-10H2,(H,21,23)/t11-,12-/m0/s1
• InChIKey: JXGUDWLESUPXHR-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.471314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.626417
• LogD (pH = 7.4): -2.1066186
• Log P: -0.6231682
• 摩尔折射率: 85.5505 cm^3
• 极化性: 32.512993 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.01
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4