1-methyl-9-[5-(propan-2-yl)thiophene-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 432874
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3C)CC2)cc(sc1)C(C)C
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C17H25N3O2S/c1-12(2)14-10-13(11-23-14)15(21)20-7-4-17(5-8-20)16(22)18-6-9-19(17)3/h10-12H,4-9H2,1-3H3,(H,18,22)
• InChIKey: KMGCYLPFRFMZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-[5-(propan-2-yl)thiophene-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(5-isopropylthiophene-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(5-isopropyl-3-thienyl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.706181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18217017
• LogD (pH = 7.4): 1.3281351
• Log P: 1.4072739
• 摩尔折射率: 92.4129 cm^3
• 极化性: 35.145596 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.48
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2