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

• ChemBase编号: 780346
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nnc(o1)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)C1CC1
• Canonical SMILES: c1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C17H23N5OS/c1-4-15-8-21(7-14-10-24-11-18-14)5-12(1)6-22(15)9-16-19-20-17(23-16)13-2-3-13/h10-13,15H,1-9H2/t12-,15+/m0/s1
• InChIKey: RXQQBXHVOHPMPD-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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): -1.1326469
• LogD (pH = 7.4): 0.45866278
• Log P: 0.75405324
• 摩尔折射率: 93.8635 cm^3
• 极化性: 35.7206 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: 0.15
• LOG S: -0.84
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5