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

• ChemBase编号: 389079
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(noc1C1CCN(C(=O)C2NCC3(C2)CCNCC3)CC1)C(C)C
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H31N5O2/c1-13(2)16-22-17(26-23-16)14-3-9-24(10-4-14)18(25)15-11-19(12-21-15)5-7-20-8-6-19/h13-15,20-21H,3-12H2,1-2H3
• InChIKey: QIKQJCLKPHCGTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.5695405
• LogD (pH = 7.4): -4.1214437
• Log P: 1.1143783
• 摩尔折射率: 100.4586 cm^3
• 极化性: 38.756077 Å^3
• 极化表面积: 83.29 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: 6
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.43
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 3