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

• ChemBase编号: 325778
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: c1(C(=O)NCC2OC3(CCN(Cc4ncccc4)CC3)CC2)c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C23H29N3O2S/c1-29-21-8-3-2-7-20(21)22(27)25-16-19-9-10-23(28-19)11-14-26(15-12-23)17-18-6-4-5-13-24-18/h2-8,13,19H,9-12,14-17H2,1H3,(H,25,27)
• InChIKey: JWSBWKAMJHMGIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.415712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06032411
• LogD (pH = 7.4): 1.8343716
• Log P: 2.6332157
• 摩尔折射率: 118.3209 cm^3
• 极化性: 45.919685 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.46
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5