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

• ChemBase编号: 616587
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(C#N)ccc1)CC2)CC1OCCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C20H26N4O2/c21-13-16-3-1-5-18(22-16)23-10-8-20(9-11-23)7-6-19(25)24(15-20)14-17-4-2-12-26-17/h1,3,5,17H,2,4,6-12,14-15H2
• InChIKey: NXDRAMLVUFSWSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.002845
• LogD (pH = 7.4): 2.0031497
• Log P: 2.0031536
• 摩尔折射率: 99.4096 cm^3
• 极化性: 37.914173 Å^3
• 极化表面积: 69.46 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: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.86
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 3