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

• ChemBase编号: 613466
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COc3ccccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)COc1ccccc1
• InChI: InChI=1S/C19H21N3O3S/c23-18(11-25-17-4-2-1-3-5-17)21-8-14-6-7-16(10-21)22(19(14)24)9-15-12-26-13-20-15/h1-5,12-14,16H,6-11H2/t14-,16+/m0/s1
• InChIKey: PHVUUEFYTCIJQZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-phenoxyacetyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-phenoxyacetyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(phenoxyacetyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.565054
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1562314
• LogD (pH = 7.4): 1.1563731
• Log P: 1.1563749
• 摩尔折射率: 97.0649 cm^3
• 极化性: 37.791466 Å^3
• 极化表面积: 62.74 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: 0.71
• LOG S: -2.52
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5