1,9-dimethyl-4-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 336181
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)c2cscc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccsc1
• InChI: InChI=1S/C16H23N3O2S/c1-17-7-6-16(5-3-14(17)20)12-19(9-8-18(16)2)15(21)13-4-10-22-11-13/h4,10-11H,3,5-9,12H2,1-2H3
• InChIKey: XLLMZBCXSKJZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-(3-thienylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6303066
• LogD (pH = 7.4): 0.028639952
• Log P: 0.41483712
• 摩尔折射率: 87.6965 cm^3
• 极化性: 33.389103 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 0.83
• LOG S: -2.25
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1