7-methyl-2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 499378
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C16H20N2O4S/c1-17-5-2-3-16(15(17)20)4-6-18(10-16)14(19)13-12-11(9-23-13)21-7-8-22-12/h9H,2-8,10H2,1H3
• InChIKey: NYMUEOPIIADJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6491609
• LogD (pH = 7.4): 0.64916116
• Log P: 0.64916116
• 摩尔折射率: 85.39 cm^3
• 极化性: 32.573746 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.93
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 1