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

• ChemBase编号: 678323
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCN(CC1)CCc1ccncc1)CCNCC2
• InChI: InChI=1S/C21H33N5O/c1-24-17-21(5-9-23-10-6-21)16-19(24)20(27)26-14-12-25(13-15-26)11-4-18-2-7-22-8-3-18/h2-3,7-8,19,23H,4-6,9-17H2,1H3
• InChIKey: GHKVOVHOYNIARA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.1510653
• LogD (pH = 7.4): -3.7879748
• Log P: 0.17192696
• 摩尔折射率: 108.3353 cm^3
• 极化性: 42.42038 Å^3
• 极化表面积: 51.71 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.05
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4