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

• ChemBase编号: 698147
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1c(onc1CC1CCN(C(=O)C2NCC3(C2)CCNCC3)CC1)C1CC1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C20H31N5O2/c26-19(16-12-20(13-22-16)5-7-21-8-6-20)25-9-3-14(4-10-25)11-17-23-18(27-24-17)15-1-2-15/h14-16,21-22H,1-13H2
• InChIKey: ALRRKKRHFWQICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 3-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-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): -5.8484664
• LogD (pH = 7.4): -4.4003696
• Log P: 0.8354525
• 摩尔折射率: 103.2315 cm^3
• 极化性: 39.79514 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.98
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4