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

• ChemBase编号: 713653
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H28N4OS/c1-2-4-16-17(24-20-19-16)18(23)22-11-14-7-8-15(12-22)21(10-14)9-13-5-3-6-13/h13-15H,2-12H2,1H3/t14-,15-/m1/s1
• InChIKey: ZGQDJLHUEJPDRV-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1981975
• LogD (pH = 7.4): 1.9702307
• Log P: 2.9112415
• 摩尔折射率: 97.2458 cm^3
• 极化性: 37.008595 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: 2.7
• LOG S: -4.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5