8-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 670587
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1scc(c1)CN(C)C)CC2
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C18H27N3O3S/c1-19(2)10-13-8-14(25-12-13)11-21-6-4-18(5-7-21)15(17(23)24)9-16(22)20(18)3/h8,12,15H,4-7,9-11H2,1-3H3,(H,23,24)
• InChIKey: YWFGESPEHBYXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.163102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.446231
• LogD (pH = 7.4): -2.7063408
• Log P: -2.4086826
• 摩尔折射率: 98.6264 cm^3
• 极化性: 38.10564 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.51
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5