(1S,5R)-6-(cyclobutylmethyl)-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 788039
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nns3)C(C)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1snnc1C(C)C
• InChI: InChI=1S/C18H28N4OS/c1-12(2)17-16(24-20-19-17)11-21-9-14-6-7-15(10-21)22(18(14)23)8-13-4-3-5-13/h12-15H,3-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: QAIUEEDMINUYBV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-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): 1.4902072
• LogD (pH = 7.4): 2.8497813
• Log P: 2.9935277
• 摩尔折射率: 96.5634 cm^3
• 极化性: 37.200623 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.26
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5