7-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 568465
• 分子式: C17H23NO2S
• 平均质量: 305.43502
• 单一同位素质量: 305.14494998
• SMILES: c1(c2c(sc1)CCCC2)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1Cc1csc3c1CCCC3)COCC2
• InChI: InChI=1S/C17H23NO2S/c19-16-5-6-17(7-8-20-12-17)11-18(16)9-13-10-21-15-4-2-1-3-14(13)15/h10H,1-9,11-12H2
• InChIKey: WNCKCSWISQGJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8100402
• LogD (pH = 7.4): 2.8100402
• Log P: 2.8100402
• 摩尔折射率: 84.5583 cm^3
• 极化性: 32.47754 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.73
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2