4-(5-ethylthiophene-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 430202
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)c2sc(cc2)CC)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H27N3O2S/c1-4-14-5-6-15(24-14)17(23)21-12-11-20(3)18(13-21)8-7-16(22)19(2)10-9-18/h5-6H,4,7-13H2,1-3H3
• InChIKey: LZWLCJUAMJOYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethylthiophene-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-ethylthiophene-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-ethyl-2-thienyl)carbonyl]-1,9-dimethyl-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): -0.17998786
• LogD (pH = 7.4): 1.3748933
• Log P: 1.637706
• 摩尔折射率: 97.0609 cm^3
• 极化性: 36.98671 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.02
• LOG S: -3.47
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2