(1S,5R)-6-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 466142
• 分子式: C17H25N5S2
• 平均质量: 363.5439
• 单一同位素质量: 363.15513783
• SMILES: c1(c(nns1)C(C)C)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CC(c1nnsc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)C
• InChI: InChI=1S/C17H25N5S2/c1-12(2)17-16(24-20-19-17)9-22-6-13-3-4-15(22)8-21(5-13)7-14-10-23-11-18-14/h10-13,15H,3-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: CIVPMPLTFCCKOR-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-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): 0.6196113
• LogD (pH = 7.4): 2.3517199
• Log P: 2.8926554
• 摩尔折射率: 99.646 cm^3
• 极化性: 38.250233 Å^3
• 极化表面积: 45.15 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: 1.7
• LOG S: -2.29
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5