(1S,5R)-6-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 360582
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccncc2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C19H25N5OS/c1-2-3-17-18(26-22-21-17)19(25)24-12-15-4-5-16(24)13-23(11-15)10-14-6-8-20-9-7-14/h6-9,15-16H,2-5,10-13H2,1H3/t15-,16+/m0/s1
• InChIKey: NRLMXWJRSUYJOM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49857324
• LogD (pH = 7.4): 1.9843794
• Log P: 2.1928964
• 摩尔折射率: 103.1585 cm^3
• 极化性: 39.06254 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.23
• LOG S: -1.66
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5