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

• ChemBase编号: 513636
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCCCCO)Cc1ncsc1
• Canonical SMILES: OCCCCCCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H27N3O2S/c21-8-4-2-1-3-7-19-9-14-5-6-16(11-19)20(17(14)22)10-15-12-23-13-18-15/h12-14,16,21H,1-11H2/t14-,16+/m0/s1
• InChIKey: LJQFTYXQMLCTIY-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.843943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8971905
• LogD (pH = 7.4): -0.22109635
• Log P: 1.1889347
• 摩尔折射率: 91.8359 cm^3
• 极化性: 35.79896 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.18
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8