2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 406094
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C16H25N3OS/c1-3-6-18-8-13-4-5-15(18)10-19(9-13)16(20)7-14-11-21-12(2)17-14/h11,13,15H,3-10H2,1-2H3/t13-,15-/m1/s1
• InChIKey: APGVLYKWSKKLRI-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4966547
• LogD (pH = 7.4): 0.087741405
• Log P: 1.7156476
• 摩尔折射率: 85.4024 cm^3
• 极化性: 33.242172 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4