(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 765662
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4OS/c1-2-19-20(27-23-22-19)21(26)25-12-14-7-8-17(25)13-24(11-14)18-9-15-5-3-4-6-16(15)10-18/h3-6,14,17-18H,2,7-13H2,1H3/t14-,17+/m0/s1
• InChIKey: DMNJZSDRGCUEMG-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(4-ethyl-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): 0.6687314
• LogD (pH = 7.4): 2.4420283
• Log P: 3.354317
• 摩尔折射率: 108.4492 cm^3
• 极化性: 40.909115 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.53
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3