3-ethyl-8-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 560749
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1sc(cc1)C1OCCCC1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C19H28N2O3S/c1-2-21-14-19(24-18(21)22)8-10-20(11-9-19)13-15-6-7-17(25-15)16-5-3-4-12-23-16/h6-7,16H,2-5,8-14H2,1H3
• InChIKey: ZWLIPABOIFVSAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-1-oxa-3,8-diazaspiro[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): 0.08473057
• LogD (pH = 7.4): 1.858855
• Log P: 2.7279167
• 摩尔折射率: 98.6691 cm^3
• 极化性: 38.555344 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.18
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4