(3R,4S)-4-cyclopropyl-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 544779
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: N1(c2nc(C(=O)N3CCCCC3)cnc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H25N5O/c18-14-11-22(10-13(14)12-4-5-12)16-9-19-8-15(20-16)17(23)21-6-2-1-3-7-21/h8-9,12-14H,1-7,10-11,18H2/t13-,14+/m1/s1
• InChIKey: QSRIRDOFPUVPDV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3401885
• LogD (pH = 7.4): -1.686663
• Log P: 0.6730147
• 摩尔折射率: 89.4083 cm^3
• 极化性: 33.9637 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.96
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3