2-(oxolan-2-ylmethyl)-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 793408
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1nccnc1)CC2)CC1OCCC1
• Canonical SMILES: O=C1CC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1cnccn1
• InChI: InChI=1S/C18H24N4O3/c23-16-10-18(13-22(16)12-14-2-1-9-25-14)3-7-21(8-4-18)17(24)15-11-19-5-6-20-15/h5-6,11,14H,1-4,7-10,12-13H2
• InChIKey: OTODEVNQCWLHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2-pyrazinylcarbonyl)-2-(tetrahydro-2-furanylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.91969323
• LogD (pH = 7.4): -0.9196926
• Log P: -0.9196926
• 摩尔折射率: 91.0598 cm^3
• 极化性: 35.089024 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: -1.15
• LOG S: -2.04
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3