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

• ChemBase编号: 369070
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: N1(C(=O)Cc2nc(sc2)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)Cc1csc(n1)C
• InChI: InChI=1S/C16H19N5O3S/c1-10-19-11(9-25-10)6-15(23)21-5-2-12(14(22)8-21)20-16(24)13-7-17-3-4-18-13/h3-4,7,9,12,14,22H,2,5-6,8H2,1H3,(H,20,24)/t12-,14-/m1/s1
• InChIKey: DCIDAQXARTYXMT-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-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): -1.4378365
• LogD (pH = 7.4): -1.4364964
• Log P: -1.4364789
• 摩尔折射率: 90.1657 cm^3
• 极化性: 34.63596 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: -1.09
• LOG S: -2.21
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 4