2-methoxy-4-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile

• ChemBase编号: 540535
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(N2CCC3(CN(C(=O)C3)CC=C(C)C)CC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-15(2)5-9-24-14-20(12-18(24)25)6-10-23(11-7-20)17-4-8-22-19(26-3)16(17)13-21/h4-5,8H,6-7,9-12,14H2,1-3H3
• InChIKey: IJIOPCJMNJZWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[2-(3-methyl-2-buten-1-yl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9556537
• LogD (pH = 7.4): 1.9576944
• Log P: 1.9577205
• 摩尔折射率: 102.5073 cm^3
• 极化性: 38.376648 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: 3.48
• LOG S: -5.02
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4