(1S,5R)-6-(cyclobutylmethyl)-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 638816
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(on1)CC(C)C)CC1CCC1
• Canonical SMILES: CC(Cc1onc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-13(2)8-18-20-17(21-25-18)12-22-10-15-6-7-16(11-22)23(19(15)24)9-14-4-3-5-14/h13-16H,3-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: BVCAMIAECKMNTB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4465723
• LogD (pH = 7.4): 2.7203367
• Log P: 2.7252283
• 摩尔折射率: 97.0324 cm^3
• 极化性: 37.226875 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.24
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6