8-[2-(methylsulfanyl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 724738
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(SC)C)CC2)CCOc1ccccc1
• Canonical SMILES: CSC(C(=O)N1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1)C
• InChI: InChI=1S/C19H26N2O4S/c1-15(26-2)17(22)20-10-8-19(9-11-20)14-21(18(23)25-19)12-13-24-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3
• InChIKey: NVBPMPCDPUHUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(methylsulfanyl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(methylsulfanyl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-(methylthio)propanoyl]-3-(2-phenoxyethyl)-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): 1.8686876
• LogD (pH = 7.4): 1.8686876
• Log P: 1.8686876
• 摩尔折射率: 101.0521 cm^3
• 极化性: 39.686966 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.42
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6