2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 526004
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc2c(cc1C#N)CCCC2)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C19H24N4O2/c1-22-13-19(25-18(22)24)7-4-9-23(10-8-19)17-15(12-20)11-14-5-2-3-6-16(14)21-17/h11H,2-10,13H2,1H3
• InChIKey: IMMRYUCHHZYJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• LogD (pH = 7.4): 2.7828617
• Log P: 2.7829392
• 摩尔折射率: 95.3343 cm^3
• 极化性: 35.92013 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7768314

Provided by Chembridge

• Log P: 2.89
• LOG S: -4.42
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 0