5-{3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 440652
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(C#N)cc1)CC2)CCc1cnccc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C23H25N5O2/c24-14-20-4-3-19(16-26-20)22(30)27-12-8-23(9-13-27)7-5-21(29)28(17-23)11-6-18-2-1-10-25-15-18/h1-4,10,15-16H,5-9,11-13,17H2
• InChIKey: NQDKERSOTDCJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridine-2-carbonitrile
• 别名: 5-{[3-oxo-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undec-9-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8846364
• LogD (pH = 7.4): 0.9742122
• Log P: 0.9755176
• 摩尔折射率: 112.4953 cm^3
• 极化性: 42.814144 Å^3
• 极化表面积: 90.19 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.56
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 4