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

• ChemBase编号: 376831
• 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)Cc1ncccc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1ccccn1
• InChI: InChI=1S/C17H20N4OS/c22-17-13-4-5-16(21(17)9-15-11-23-12-19-15)10-20(7-13)8-14-3-1-2-6-18-14/h1-3,6,11-13,16H,4-5,7-10H2/t13-,16+/m0/s1
• InChIKey: TYJMTHGJZSEXOI-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-2-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(pyridin-2-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(pyridin-2-ylmethyl)-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): -0.31292742
• LogD (pH = 7.4): 0.90446293
• Log P: 1.0008496
• 摩尔折射率: 88.7651 cm^3
• 极化性: 34.654484 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