2-[4-(methylsulfanyl)phenyl]-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 314765
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: N1(Cc2ncccc2)CCC2(OC(CNC(=O)Cc3ccc(SC)cc3)CC2)CC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C24H31N3O2S/c1-30-22-7-5-19(6-8-22)16-23(28)26-17-21-9-10-24(29-21)11-14-27(15-12-24)18-20-4-2-3-13-25-20/h2-8,13,21H,9-12,14-18H2,1H3,(H,26,28)
• InChIKey: BZVVTLZHRWQVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-[4-(methylsulfanyl)phenyl]-N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-[4-(methylthio)phenyl]-N-{[8-(2-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.439416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.040489603
• LogD (pH = 7.4): 1.8145369
• Log P: 2.6133811
• 摩尔折射率: 122.3723 cm^3
• 极化性: 47.974735 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.38
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6