3-{4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase编号: 360844
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1CCN(CC1)C1CN2CCC1CC2)C
• InChI: InChI=1S/C19H30N4OS/c1-13(2)18-20-14(3)17(25-18)19(24)23-10-8-22(9-11-23)16-12-21-6-4-15(16)5-7-21/h13,15-16H,4-12H2,1-3H3
• InChIKey: OSRITHYMEJNGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-[4-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• 别名: 3-{4-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-1-piperazinyl}quinuclidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7055794
• LogD (pH = 7.4): -0.1341884
• Log P: 1.7831961
• 摩尔折射率: 102.1763 cm^3
• 极化性: 39.286217 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.43
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3