6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 343813
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H22N4OS/c1-2-14-11-24-17(21-14)9-20-18(23)13-4-6-16(19-8-13)22-10-12-3-5-15(22)7-12/h4,6,8,11-12,15H,2-3,5,7,9-10H2,1H3,(H,20,23)/t12-,15-/m0/s1
• InChIKey: UITYAJQBVOXSIP-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.301474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.539557
• LogD (pH = 7.4): 2.6211488
• Log P: 2.6223025
• 摩尔折射率: 95.5369 cm^3
• 极化性: 35.822025 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.35
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4