8-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 789955
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1scc(c1)CN(C)C)CC2)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC2(CC1)CC(=O)N(C2)C)C
• InChI: InChI=1S/C17H27N3OS/c1-18(2)10-14-8-15(22-12-14)11-20-6-4-17(5-7-20)9-16(21)19(3)13-17/h8,12H,4-7,9-11,13H2,1-3H3
• InChIKey: YDZSROOVHMTJQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.2352014
• LogD (pH = 7.4): -0.8432967
• Log P: 1.2088954
• 摩尔折射率: 92.5944 cm^3
• 极化性: 35.716946 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.54
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4