3-chloro-4-({2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}sulfonyl)benzonitrile

• ChemBase编号: 859490
• 分子式: C17H20ClN3O3S
• 平均质量: 381.877
• 单一同位素质量: 381.0913902
• SMILES: S(=O)(=O)(c1c(cc(C#N)cc1)Cl)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)S(=O)(=O)c1ccc(cc1Cl)C#N
• InChI: InChI=1S/C17H20ClN3O3S/c1-2-20-12-17(10-16(20)22)5-7-21(8-6-17)25(23,24)15-4-3-13(11-19)9-14(15)18/h3-4,9H,2,5-8,10,12H2,1H3
• InChIKey: SFARJTPNRBIHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}sulfonyl)benzonitrile
• IUPAC传统名: 3-chloro-4-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-ylsulfonyl}benzonitrile
• 别名: 3-chloro-4-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)sulfonyl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2835519
• LogD (pH = 7.4): 1.2835522
• Log P: 1.2835522
• 摩尔折射率: 95.8454 cm^3
• 极化性: 37.579483 Å^3
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.3
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 2