8-[(5-cyclopentylthiophen-2-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 530933
• 分子式: C17H23NO3S
• 平均质量: 321.43442
• 单一同位素质量: 321.1398646
• SMILES: s1c(ccc1CN1CCC2(OC(=O)OC2)CC1)C1CCCC1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C17H23NO3S/c19-16-20-12-17(21-16)7-9-18(10-8-17)11-14-5-6-15(22-14)13-3-1-2-4-13/h5-6,13H,1-4,7-12H2
• InChIKey: HFTFEDRZOXBWMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopentylthiophen-2-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-cyclopentylthiophen-2-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[(5-cyclopentyl-2-thienyl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66880554
• LogD (pH = 7.4): 2.3413587
• Log P: 3.7611039
• 摩尔折射率: 85.3623 cm^3
• 极化性: 33.658245 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.2
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3