N-[(3R,4R)-3-hydroxy-1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 630938
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(c2nc3c(cc2)CCCC3)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1ccc2c(n1)CCCC2
• InChI: InChI=1S/C19H23N5O2/c25-17-12-24(18-6-5-13-3-1-2-4-14(13)22-18)10-7-15(17)23-19(26)16-11-20-8-9-21-16/h5-6,8-9,11,15,17,25H,1-4,7,10,12H2,(H,23,26)/t15-,17-/m1/s1
• InChIKey: GSCAAZDWCUHFJS-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6307474
• LogD (pH = 7.4): 0.6914128
• Log P: 0.92865455
• 摩尔折射率: 97.609 cm^3
• 极化性: 36.81849 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.58
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3