4-({3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 577535
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cn(c(c1)C#N)CC)CC2)CCN(C)C
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC2(CC1)OC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C19H29N5O2/c1-4-23-14-16(11-17(23)12-20)13-22-7-5-19(6-8-22)15-24(18(25)26-19)10-9-21(2)3/h11,14H,4-10,13,15H2,1-3H3
• InChIKey: YRCJXASJQUSGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1-ethylpyrrole-2-carbonitrile
• 别名: 4-({3-[2-(dimethylamino)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl}methyl)-1-ethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.2414794
• LogD (pH = 7.4): -0.7331563
• Log P: 0.9949879
• 摩尔折射率: 101.8895 cm^3
• 极化性: 39.07014 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.13
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6