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

• ChemBase编号: 485670
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C1(=O)N(CC2(O1)CCN(c1c(C#N)cccn1)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)c1ncccc1C#N)C
• InChI: InChI=1S/C19H27N5O3/c1-22(12-13-26-2)10-11-24-15-19(27-18(24)25)5-8-23(9-6-19)17-16(14-20)4-3-7-21-17/h3-4,7H,5-6,8-13,15H2,1-2H3
• InChIKey: AQNADXHGVTZICF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6476823
• LogD (pH = 7.4): 0.1251261
• Log P: 0.91107535
• 摩尔折射率: 102.6939 cm^3
• 极化性: 39.03752 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.72
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7