4-phenyl-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase编号: 765838
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3OS/c25-21(8-4-7-17-5-2-1-3-6-17)24-12-18-9-10-20(24)14-23(11-18)13-19-15-26-16-22-19/h1-3,5-6,15-16,18,20H,4,7-14H2/t18-,20+/m0/s1
• InChIKey: RXUHYAWUNCUFLM-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-phenyl-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-6-(4-phenylbutanoyl)-3-(1,3-thiazol-4-ylmethyl)-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): 1.8313082
• LogD (pH = 7.4): 2.9492135
• Log P: 3.0224845
• 摩尔折射率: 105.3535 cm^3
• 极化性: 41.068436 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6