N-[(3R,4R)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 703647
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(CC(=O)N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)sc(nc1C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H21N5O3S/c1-10-15(26-11(2)20-10)7-16(24)22-6-3-12(14(23)9-22)21-17(25)13-8-18-4-5-19-13/h4-5,8,12,14,23H,3,6-7,9H2,1-2H3,(H,21,25)/t12-,14-/m1/s1
• InChIKey: MFZQMDYNFHZIKV-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500401
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5604
• LogD (pH = 7.4): -1.5585437
• Log P: -1.5585196
• 摩尔折射率: 94.9133 cm^3
• 极化性: 36.382904 Å^3
• 极化表面积: 108.31 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: 6
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.71
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 4