5-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 619189
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cnc(C#N)cc1)CC2)CCN(C)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C18H23N5O3/c1-21(2)9-10-23-13-18(26-17(23)25)5-7-22(8-6-18)16(24)14-3-4-15(11-19)20-12-14/h3-4,12H,5-10,13H2,1-2H3
• InChIKey: NEODOFFIANVDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}pyridine-2-carbonitrile
• 别名: 5-({3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-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): -2.912468
• LogD (pH = 7.4): -1.1566355
• Log P: -0.06060778
• 摩尔折射率: 95.4081 cm^3
• 极化性: 36.38223 Å^3
• 极化表面积: 89.77 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: 6
• 质子供体: 0
• Log P: -0.33
• LOG S: -3.1
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4