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

• ChemBase编号: 730412
• 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(c1c(C#N)cccn1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: N#Cc1cccnc1N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H21ClN4O/c22-18-5-3-16(4-6-18)14-26-15-21(12-19(26)27)7-10-25(11-8-21)20-17(13-23)2-1-9-24-20/h1-6,9H,7-8,10-12,14-15H2
• InChIKey: PGDXIUINBYEXHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0817337
• LogD (pH = 7.4): 3.0826516
• Log P: 3.0826635
• 摩尔折射率: 106.3433 cm^3
• 极化性: 40.18712 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: 3.01
• LOG S: -4.81
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3