N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 605214
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: C1(=O)N(CC(=O)N(Cc2cc(SC)ccc2)C)CC2(O1)CCNCC2
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CN1CC2(OC1=O)CCNCC2)C
• InChI: InChI=1S/C18H25N3O3S/c1-20(11-14-4-3-5-15(10-14)25-2)16(22)12-21-13-18(24-17(21)23)6-8-19-9-7-18/h3-5,10,19H,6-9,11-13H2,1-2H3
• InChIKey: NEIKGYOJKJNEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.374353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2937088
• LogD (pH = 7.4): -1.3561225
• Log P: 0.90344
• 摩尔折射率: 99.0316 cm^3
• 极化性: 38.65659 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5