6-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carbonitrile

• ChemBase编号: 789383
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: N1(C(=O)CC2(C1)CCN(c1nc(C#N)ccc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(CC1)CN(C(=O)C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN4O/c22-17-6-4-16(5-7-17)14-26-15-21(12-20(26)27)8-10-25(11-9-21)19-3-1-2-18(13-23)24-19/h1-7H,8-12,14-15H2
• InChIKey: HPXFXQFBBAHCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carbonitrile
• 别名: 6-[2-(4-chlorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4682052
• LogD (pH = 7.4): 3.46851
• Log P: 3.4685137
• 摩尔折射率: 105.9713 cm^3
• 极化性: 40.19114 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.67
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3