9-ethyl-4-(4-ethyl-5-methylthiophene-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 685931
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC)c(c(sc1)C)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C20H31N3O2S/c1-5-16-15(3)26-13-17(16)19(25)23-12-11-21(4)20(14-23)8-7-18(24)22(6-2)10-9-20/h13H,5-12,14H2,1-4H3
• InChIKey: AGWRTBMMAXZUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-(4-ethyl-5-methylthiophene-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-(4-ethyl-5-methylthiophene-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-1-methyl-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): 0.3784036
• LogD (pH = 7.4): 2.0181267
• Log P: 2.375496
• 摩尔折射率: 107.1436 cm^3
• 极化性: 40.572468 Å^3
• 极化表面积: 43.86 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: 2.81
• LOG S: -4.35
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3