3-methyl-8-(thiophen-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 790851
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cscc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(CC2)Cc1cscc1
• InChI: InChI=1S/C14H20N2O2S/c1-15-11-14(18-13(15)17)4-2-6-16(7-5-14)9-12-3-8-19-10-12/h3,8,10H,2,4-7,9,11H2,1H3
• InChIKey: SUWJWJRKNDSDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(thiophen-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(thiophen-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-(3-thienylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2941716
• LogD (pH = 7.4): 0.3539712
• Log P: 1.8376826
• 摩尔折射率: 75.6176 cm^3
• 极化性: 29.379503 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2