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

• ChemBase编号: 647313
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1c(noc1C1CCCC1)CN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H32N4O/c1-2-7-17(6-1)20-21-19(22-25-20)14-23-10-16-8-9-18(13-23)24(12-16)11-15-4-3-5-15/h15-18H,1-14H2/t16-,18+/m0/s1
• InChIKey: WKQAZWOWPQMXJX-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-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): 0.37544587
• LogD (pH = 7.4): 2.1406882
• Log P: 3.5283272
• 摩尔折射率: 100.1839 cm^3
• 极化性: 38.640617 Å^3
• 极化表面积: 45.4 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: 3.43
• LOG S: -3.63
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5