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

• ChemBase编号: 763440
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1c(oc(n1)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C(C)C
• Canonical SMILES: CC(c1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)C
• InChI: InChI=1S/C17H25N5OS/c1-12(2)17-20-19-16(23-17)9-22-6-13-3-4-15(22)8-21(5-13)7-14-10-24-11-18-14/h10-13,15H,3-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: IVLDJQINRBGYDI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-isopropyl-1,3,4-oxadiazol-2-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): -0.67041516
• LogD (pH = 7.4): 0.92162955
• Log P: 1.2177792
• 摩尔折射率: 95.6657 cm^3
• 极化性: 36.44004 Å^3
• 极化表面积: 58.29 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: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.62
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5