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

• ChemBase编号: 582283
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: C1(=O)N(CC2(O1)CCN(c1c(C#N)cccn1)CC2)CCN(CCc1ccccc1)C
• Canonical SMILES: N#Cc1cccnc1N1CCC2(CC1)CN(C(=O)O2)CCN(CCc1ccccc1)C
• InChI: InChI=1S/C24H29N5O2/c1-27(13-9-20-6-3-2-4-7-20)16-17-29-19-24(31-23(29)30)10-14-28(15-11-24)22-21(18-25)8-5-12-26-22/h2-8,12H,9-11,13-17,19H2,1H3
• InChIKey: KQCAISMKXPPEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[methyl(2-phenylethyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(3-{2-[methyl(2-phenylethyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile
• 别名: 2-(3-{2-[methyl(2-phenylethyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09896654
• LogD (pH = 7.4): 1.8519644
• Log P: 2.9711852
• 摩尔折射率: 121.018 cm^3
• 极化性: 45.989357 Å^3
• 极化表面积: 72.7 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: 3.17
• LOG S: -4.22
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7