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

• ChemBase编号: 508697
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCOc1ccccc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)CCCOc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c24-20-16-7-8-18(23(20)12-17-14-26-15-21-17)13-22(11-16)9-4-10-25-19-5-2-1-3-6-19/h1-3,5-6,14-16,18H,4,7-13H2/t16-,18+/m0/s1
• InChIKey: AJGIHIIEEGXZQN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-phenoxypropyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-phenoxypropyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-phenoxypropyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5224994
• LogD (pH = 7.4): 1.2516956
• Log P: 2.1165864
• 摩尔折射率: 102.2492 cm^3
• 极化性: 39.91086 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.79
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7