3-methyl-7-(5-propylthiophene-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 714364
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C15H20N2O3S/c1-3-4-12-7-11(8-21-12)13(18)17-6-5-15(10-17)9-16(2)14(19)20-15/h7-8H,3-6,9-10H2,1-2H3
• InChIKey: UXGNWSJZEPAXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(5-propylthiophene-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(5-propylthiophene-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(5-propyl-3-thienyl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.151954
• LogD (pH = 7.4): 2.151954
• Log P: 2.151954
• 摩尔折射率: 80.618 cm^3
• 极化性: 30.67857 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3