1-methyl-4-(thiophene-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 351333
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: N1(C(=O)c2sccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1cccs1
• InChI: InChI=1S/C15H21N3O2S/c1-17-8-9-18(14(20)12-3-2-10-21-12)11-15(17)5-4-13(19)16-7-6-15/h2-3,10H,4-9,11H2,1H3,(H,16,19)
• InChIKey: ROJKIAGHHLUWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(thiophene-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(thiophene-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(2-thienylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.221076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5821491
• LogD (pH = 7.4): 0.016932301
• Log P: 0.32360047
• 摩尔折射率: 82.5839 cm^3
• 极化性: 31.560806 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.73
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1