2-methoxy-4-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carbonitrile

• ChemBase编号: 381111
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C12(C(=O)N(CCC2)CCC)CN(c2c(c(ncc2)OC)C#N)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C18H24N4O2/c1-3-9-21-10-4-6-18(17(21)23)7-11-22(13-18)15-5-8-20-16(24-2)14(15)12-19/h5,8H,3-4,6-7,9-11,13H2,1-2H3
• InChIKey: RMMIPMMFGJEVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9857137
• LogD (pH = 7.4): 1.9877136
• Log P: 1.9877391
• 摩尔折射率: 92.7135 cm^3
• 极化性: 34.943787 Å^3
• 极化表面积: 69.46 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: 2.7
• LOG S: -4.17
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4