N-[(3R,4R)-3-hydroxy-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 510505
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H21N5O3S/c1-11-15(26-10-20-11)2-3-16(24)22-7-4-12(14(23)9-22)21-17(25)13-8-18-5-6-19-13/h5-6,8,10,12,14,23H,2-4,7,9H2,1H3,(H,21,25)/t12-,14-/m1/s1
• InChIKey: AUJTYBZEWKWMBN-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500403
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2373494
• LogD (pH = 7.4): -1.2370203
• Log P: -1.2370157
• 摩尔折射率: 95.2276 cm^3
• 极化性: 36.46024 Å^3
• 极化表面积: 108.31 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: 6
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.58
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 5