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

• ChemBase编号: 824865
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(nnc(o1)CN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1)C1CC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C18H28N4O/c1-2-13(3-1)9-22-10-14-4-7-16(22)11-21(8-14)12-17-19-20-18(23-17)15-5-6-15/h13-16H,1-12H2/t14-,16+/m0/s1
• InChIKey: HQPRYZNERNXXTE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-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): -1.7265557
• LogD (pH = 7.4): 0.12600367
• Log P: 1.5144614
• 摩尔折射率: 91.1077 cm^3
• 极化性: 34.959164 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: 1.91
• LOG S: -2.13
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5