2-(oxolan-2-ylmethyl)-9-(pyrazine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 505568
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1nccnc1)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H26N4O3/c24-17-3-4-19(14-23(17)13-15-2-1-11-26-15)5-9-22(10-6-19)18(25)16-12-20-7-8-21-16/h7-8,12,15H,1-6,9-11,13-14H2
• InChIKey: VYSHSEXYAJHVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-9-(pyrazine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-9-(pyrazine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-pyrazinylcarbonyl)-2-(tetrahydro-2-furanylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47512442
• LogD (pH = 7.4): -0.4751239
• Log P: -0.4751239
• 摩尔折射率: 95.6608 cm^3
• 极化性: 36.921352 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: -0.92
• LOG S: -2.34
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3