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

• ChemBase编号: 320123
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C15H23N3O2S/c1-2-20-9-15(19)18-6-12-3-4-14(18)8-17(5-12)7-13-10-21-11-16-13/h10-12,14H,2-9H2,1H3/t12-,14+/m0/s1
• InChIKey: QOUFUMJXJVIBRF-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(ethoxyacetyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.778017
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7949867
• LogD (pH = 7.4): 0.39293334
• Log P: 0.48169374
• 摩尔折射率: 82.6316 cm^3
• 极化性: 32.19935 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.88
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5