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

• ChemBase编号: 350922
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nccs1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1nccs1
• InChI: InChI=1S/C15H21N3OS/c19-15-12-3-4-13(18(15)7-11-1-2-11)9-17(8-12)10-14-16-5-6-20-14/h5-6,11-13H,1-4,7-10H2/t12-,13+/m0/s1
• InChIKey: RDZZXUKKQKYQQV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(1,3-thiazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(1,3-thiazol-2-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): -0.066781044
• LogD (pH = 7.4): 1.1008979
• Log P: 1.1848488
• 摩尔折射率: 78.6228 cm^3
• 极化性: 30.764786 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: 2.3
• LOG S: -3.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4