2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile

• ChemBase编号: 858466
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nccc(C#N)c1)CC2)CCN(C)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C19H27N5O/c1-22(2)11-12-24-15-19(5-3-18(24)25)6-9-23(10-7-19)17-13-16(14-20)4-8-21-17/h4,8,13H,3,5-7,9-12,15H2,1-2H3
• InChIKey: RLEFAIARNBVHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• 别名: 2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}isonicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6375115
• LogD (pH = 7.4): 0.11799317
• Log P: 1.2173588
• 摩尔折射率: 99.546 cm^3
• 极化性: 37.61895 Å^3
• 极化表面积: 63.47 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: 0.99
• LOG S: -2.8
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4