6-{[(3R,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino}pyrazine-2-carboxamide

• ChemBase编号: 335993
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)C2CCOCC2)C[C@@H]([C@H](C1)Nc1nc(C(=O)N)cnc1)C1CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C1CC1)Nc1cncc(n1)C(=O)N)C1CCOCC1
• InChI: InChI=1S/C18H25N5O3/c19-17(24)14-7-20-8-16(21-14)22-15-10-23(9-13(15)11-1-2-11)18(25)12-3-5-26-6-4-12/h7-8,11-13,15H,1-6,9-10H2,(H2,19,24)(H,21,22)/t13-,15+/m1/s1
• InChIKey: QSALDQPRSIOOKK-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino}pyrazine-2-carboxamide
• IUPAC传统名: 6-{[(3R,4S)-4-cyclopropyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino}pyrazine-2-carboxamide
• 别名: 6-{[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]amino}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.206792
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7964417
• LogD (pH = 7.4): -0.79644024
• Log P: -0.79644084
• 摩尔折射率: 96.3293 cm^3
• 极化性: 36.24827 Å^3
• 极化表面积: 110.44 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5