(1S,5R)-3-(2-methylpropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 846326
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C(C)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1cscn1)CN(C2)C(=O)C(C)C
• InChI: InChI=1S/C15H21N3O2S/c1-10(2)14(19)17-5-11-3-4-13(7-17)18(15(11)20)6-12-8-21-9-16-12/h8-11,13H,3-7H2,1-2H3/t11-,13+/m0/s1
• InChIKey: UWVQUABSOGATAQ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methylpropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methylpropanoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-isobutyryl-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): 0.88284945
• LogD (pH = 7.4): 0.8829917
• Log P: 0.88299346
• 摩尔折射率: 80.3042 cm^3
• 极化性: 31.210716 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.96
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3