7-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 560370
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: C(=O)(N1CC2(COCC2)CCC1)c1c(nccc1)SCCc1ccccc1
• Canonical SMILES: O=C(c1cccnc1SCCc1ccccc1)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C22H26N2O2S/c25-21(24-13-5-10-22(16-24)11-14-26-17-22)19-8-4-12-23-20(19)27-15-9-18-6-2-1-3-7-18/h1-4,6-8,12H,5,9-11,13-17H2
• InChIKey: GSWJSYUULIQRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-({2-[(2-phenylethyl)thio]pyridin-3-yl}carbonyl)-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6675107
• LogD (pH = 7.4): 3.667756
• Log P: 3.6677592
• 摩尔折射率: 111.0681 cm^3
• 极化性: 42.4956 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -5.53
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5