N-[(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 333911
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H18N6O2S/c24-16-10-23(9-11-1-2-12-14(7-11)22-26-21-12)6-3-13(16)20-17(25)15-8-18-4-5-19-15/h1-2,4-5,7-8,13,16,24H,3,6,9-10H2,(H,20,25)/t13-,16-/m1/s1
• InChIKey: UWFDZNWXPVLUEJ-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504054
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.370754
• LogD (pH = 7.4): 0.037101768
• Log P: 0.20268126
• 摩尔折射率: 96.9905 cm^3
• 极化性: 37.92611 Å^3
• 极化表面积: 104.13 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: 7
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.04
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 4