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

• ChemBase编号: 676549
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C(CO)CO)Cc1ncsc1
• Canonical SMILES: OCC(N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1cscn1)CO
• InChI: InChI=1S/C14H21N3O3S/c18-6-13(7-19)16-3-10-1-2-12(5-16)17(14(10)20)4-11-8-21-9-15-11/h8-10,12-13,18-19H,1-7H2/t10-,12+/m0/s1
• InChIKey: OAHBZEZZZJXUFV-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1882188
• LogD (pH = 7.4): -1.4565942
• Log P: -0.9078599
• 摩尔折射率: 79.0864 cm^3
• 极化性: 30.957205 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.66
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5