N-({8-[2-(thiophen-2-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 324861
• 分子式: C22H32N2O3S
• 平均质量: 404.56608
• 单一同位素质量: 404.21336389
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(O2)CNC(=O)C1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C22H32N2O3S/c25-20(15-19-7-4-14-28-19)24-12-10-22(11-13-24)9-8-18(27-22)16-23-21(26)17-5-2-1-3-6-17/h4,7,14,17-18H,1-3,5-6,8-13,15-16H2,(H,23,26)
• InChIKey: JTOSTABIHZEWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[2-(thiophen-2-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({8-[2-(thiophen-2-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)cyclohexanecarboxamide
• 别名: N-({8-[2-(2-thienyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.6444435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6501691
• LogD (pH = 7.4): 2.6501694
• Log P: 2.6501694
• 摩尔折射率: 110.0432 cm^3
• 极化性: 43.06963 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.8
• LOG S: -5.66
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5