2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 535009
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(nc(ccc1C#N)C(C)C)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)C(C)C
• InChI: InChI=1S/C23H32N4O2/c1-17(2)20-6-5-18(14-24)22(25-20)26-11-9-23(10-12-26)8-7-21(28)27(16-23)15-19-4-3-13-29-19/h5-6,17,19H,3-4,7-13,15-16H2,1-2H3
• InChIKey: XWVUZKPILKSQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-isopropyl-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
• 别名: 6-isopropyl-2-[3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9899786
• LogD (pH = 7.4): 2.9921677
• Log P: 2.9921956
• 摩尔折射率: 113.5745 cm^3
• 极化性: 43.34965 Å^3
• 极化表面积: 69.46 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.46
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4