9-(furan-2-carbonyl)-1-methyl-4-[(3-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 493287
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: C12(N(CCN(Cc3c(ccs3)C)C1)C)CCN(C(=O)c1occc1)CC2
• Canonical SMILES: CN1CCN(CC21CCN(CC2)C(=O)c1ccco1)Cc1sccc1C
• InChI: InChI=1S/C20H27N3O2S/c1-16-5-13-26-18(16)14-22-11-10-21(2)20(15-22)6-8-23(9-7-20)19(24)17-4-3-12-25-17/h3-5,12-13H,6-11,14-15H2,1-2H3
• InChIKey: GMMMUZOHICKCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(furan-2-carbonyl)-1-methyl-4-[(3-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(furan-2-carbonyl)-1-methyl-4-[(3-methylthiophen-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(2-furoyl)-1-methyl-4-[(3-methyl-2-thienyl)methyl]-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): -0.97583836
• LogD (pH = 7.4): 0.56242454
• Log P: 2.2799551
• 摩尔折射率: 105.2552 cm^3
• 极化性: 40.05297 Å^3
• 极化表面积: 39.93 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3