7-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 819999
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCN1CC2(COCC2)CCC1=O)C
• InChI: InChI=1S/C18H28N2O3S/c1-19(2)11-15-3-4-16(23-15)12-24-10-8-20-13-18(6-5-17(20)21)7-9-22-14-18/h3-4H,5-14H2,1-2H3
• InChIKey: PNKKDFKJVNBLRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6334748
• LogD (pH = 7.4): 0.1368157
• Log P: 0.8992329
• 摩尔折射率: 98.1724 cm^3
• 极化性: 38.010902 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7