8-(3-methyl-1-benzothiophene-2-carbonyl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 829107
• 分子式: C18H21NO2S
• 平均质量: 315.42984
• 单一同位素质量: 315.12929992
• SMILES: c1(sc2c(c1C)cccc2)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H21NO2S/c1-13-14-5-2-3-6-15(14)22-16(13)17(20)19-10-8-18(9-11-19)7-4-12-21-18/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: NUDXTTGNRKKPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methyl-1-benzothiophene-2-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(3-methyl-1-benzothiophene-2-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(3-methyl-1-benzothien-2-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0838761
• LogD (pH = 7.4): 3.0838761
• Log P: 3.0838761
• 摩尔折射率: 89.0013 cm^3
• 极化性: 35.066566 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.58
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1