2-[(3-{2-[methyl(2-methylpropyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile

• ChemBase编号: 513270
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(C#N)cccc1)CC2)CCN(CC(C)C)C
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CC1)OC(=O)N(C2)CCN(CC(C)C)C
• InChI: InChI=1S/C22H32N4O2/c1-18(2)15-24(3)12-13-26-17-22(28-21(26)27)8-10-25(11-9-22)16-20-7-5-4-6-19(20)14-23/h4-7,18H,8-13,15-17H2,1-3H3
• InChIKey: XGUCXDIEUCXWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{2-[methyl(2-methylpropyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
• IUPAC传统名: 2-[(3-{2-[methyl(2-methylpropyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
• 别名: 2-[(3-{2-[isobutyl(methyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4567468
• LogD (pH = 7.4): 0.5593589
• Log P: 2.658922
• 摩尔折射率: 111.3521 cm^3
• 极化性: 43.27507 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7