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

• ChemBase编号: 835204
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)c(nns1)C
• Canonical SMILES: Cc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4OS/c1-13-19(26-22-21-13)20(25)24-11-14-6-7-17(24)12-23(10-14)18-8-15-4-2-3-5-16(15)9-18/h2-5,14,17-18H,6-12H2,1H3/t14-,17+/m0/s1
• InChIKey: MJOCEASUUCXHFC-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-methyl-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-methyl-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-methyl-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): -0.039147485
• LogD (pH = 7.4): 1.7338687
• Log P: 2.6537812
• 摩尔折射率: 103.8223 cm^3
• 极化性: 39.07096 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.97
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2