2-methoxy-N-({8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 335698
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: c1(c(ccs1)C)CN1CCC2(OC(CNC(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C18H28N2O3S/c1-14-4-10-24-16(14)12-20-8-6-18(7-9-20)5-3-15(23-18)11-19-17(21)13-22-2/h4,10,15H,3,5-9,11-13H2,1-2H3,(H,19,21)
• InChIKey: RYSIVHDOOQZGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-({8-[(3-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: 2-methoxy-N-({8-[(3-methyl-2-thienyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.264137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8185606
• LogD (pH = 7.4): -0.45927438
• Log P: 1.5392059
• 摩尔折射率: 95.9551 cm^3
• 极化性: 37.3593 Å^3
• 极化表面积: 50.8 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: 1.7
• LOG S: -2.95
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5