1,9-dimethyl-4-(5-propylthiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 846949
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(CC3)C)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C18H29N3OS/c1-4-5-16-12-15(13-23-16)17(22)21-11-10-20(3)18(14-21)6-8-19(2)9-7-18/h12-13H,4-11,14H2,1-3H3
• InChIKey: XBGFTPCEPWCXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(5-propylthiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-(5-propylthiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[(5-propyl-3-thienyl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3616769
• LogD (pH = 7.4): 0.7964013
• Log P: 2.3843727
• 摩尔折射率: 97.6077 cm^3
• 极化性: 37.277 Å^3
• 极化表面积: 26.79 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: 2.94
• LOG S: -4.16
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3