3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 460422
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(noc1C)CN1CCN(C(=O)C2NCC3(C2)CCNCC3)CC1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C17H28N6O2/c1-13-20-15(21-25-13)11-22-6-8-23(9-7-22)16(24)14-10-17(12-19-14)2-4-18-5-3-17/h14,18-19H,2-12H2,1H3
• InChIKey: NLPIADKBTNACGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.484321
• LogD (pH = 7.4): -6.0137887
• Log P: -0.77773315
• 摩尔折射率: 95.01 cm^3
• 极化性: 36.613888 Å^3
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.48
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 3