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

• ChemBase编号: 670209
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccncc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1ccncc1
• InChI: InChI=1S/C17H20N4OS/c22-17-14-1-2-16(21(17)9-15-11-23-12-19-15)10-20(8-14)7-13-3-5-18-6-4-13/h3-6,11-12,14,16H,1-2,7-10H2/t14-,16+/m0/s1
• InChIKey: XKYOLIBGXSXSLK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(pyridin-4-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-pyridinylmethyl)-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): -1.2186245
• LogD (pH = 7.4): 0.4743969
• Log P: 0.9193777
• 摩尔折射率: 89.2873 cm^3
• 极化性: 34.653408 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.0
• LOG S: -1.6
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4