3-[2-(dimethylamino)ethyl]-8-[4-(methylsulfanyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 843629
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(SC)cc1)CC2)CCN(C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C19H27N3O3S/c1-20(2)12-13-22-14-19(25-18(22)24)8-10-21(11-9-19)17(23)15-4-6-16(26-3)7-5-15/h4-7H,8-14H2,1-3H3
• InChIKey: XOEGUYKLKGIWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[4-(methylsulfanyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[4-(methylsulfanyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[4-(methylthio)benzoyl]-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): -1.3085247
• LogD (pH = 7.4): 0.44730753
• Log P: 1.5433353
• 摩尔折射率: 104.9743 cm^3
• 极化性: 40.28371 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.68
• LOG S: -3.39
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5