9-(2-methoxyethyl)-1-methyl-4-(5-methylthiophene-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 760856
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C(=O)c2sc(cc2)C)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C19H29N3O3S/c1-15-4-5-16(26-15)18(24)22-11-10-20(2)19(14-22)7-6-17(23)21(9-8-19)12-13-25-3/h4-5H,6-14H2,1-3H3
• InChIKey: VRKXLURJLIIASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxyethyl)-1-methyl-4-(5-methylthiophene-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-methoxyethyl)-1-methyl-4-(5-methylthiophene-2-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-methoxyethyl)-1-methyl-4-[(5-methyl-2-thienyl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.63009655
• LogD (pH = 7.4): 0.90231645
• Log P: 1.1461618
• 摩尔折射率: 103.5804 cm^3
• 极化性: 39.53995 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.25
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4