1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase编号: 611553
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc(on1)CCCC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2)c1occc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C21H28N4O3/c26-20(5-1-4-19-22-21(23-28-19)18-3-2-10-27-18)25-13-16-8-9-17(14-25)24(12-16)11-15-6-7-15/h2-3,10,15-17H,1,4-9,11-14H2/t16-,17-/m1/s1
• InChIKey: GMGJRIWSVYTSDG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-{4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanoyl}-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): -0.93263197
• LogD (pH = 7.4): 0.6133172
• Log P: 2.4557211
• 摩尔折射率: 115.8402 cm^3
• 极化性: 40.788616 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.31
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7