N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 392600
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: c1(c(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H25N5O4/c1-13-9-15(29-24-13)10-14-11-28-12-16(14)23-19(26)17-18(22-6-5-21-17)20(27)25-7-3-2-4-8-25/h5-6,9,14,16H,2-4,7-8,10-12H2,1H3,(H,23,26)/t14-,16+/m1/s1
• InChIKey: XZNGAHRNKVTFDV-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.576235
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24879731
• LogD (pH = 7.4): -0.24881738
• Log P: -0.24879168
• 摩尔折射率: 104.7766 cm^3
• 极化性: 39.326477 Å^3
• 极化表面积: 110.45 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: 7
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.76
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 5