6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 761872
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C19H25N5OS/c1-2-14-12-26-18(23-14)11-22-19(25)13-3-6-17(21-9-13)24-15-4-5-16(24)10-20-8-7-15/h3,6,9,12,15-16,20H,2,4-5,7-8,10-11H2,1H3,(H,22,25)/t15-,16+/m1/s1
• InChIKey: SQMMKCRNXTWEEI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]nicotinamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.19
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.3254476
• LogD (pH = 7.4): -0.3609862
• Log P: 1.8700925
• 摩尔折射率: 103.4869 cm^3
• 极化性: 39.18753 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.293591
• 质子受体: 5