(1S,5R)-3-{[4-(propan-2-yl)phenyl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 350330
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(cc1)C(C)C)Cc1ncsc1
• Canonical SMILES: CC(c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C21H27N3OS/c1-15(2)17-5-3-16(4-6-17)9-23-10-18-7-8-20(12-23)24(21(18)25)11-19-13-26-14-22-19/h3-6,13-15,18,20H,7-12H2,1-2H3/t18-,20+/m0/s1
• InChIKey: SYEYRURHGIFHAK-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-(propan-2-yl)phenyl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-isopropylphenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-isopropylbenzyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.78721976
• LogD (pH = 7.4): 2.5607572
• Log P: 3.3820593
• 摩尔折射率: 105.635 cm^3
• 极化性: 40.987007 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5