8-acetyl-2-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 838881
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C)C
• InChI: InChI=1S/C19H29N3O3S/c1-14(23)21-6-4-19(5-7-21)9-17(18(24)25)22(13-19)11-16-8-15(12-26-16)10-20(2)3/h8,12,17H,4-7,9-11,13H2,1-3H3,(H,24,25)
• InChIKey: LZYGCPCQESBPBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.9091816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.204643
• LogD (pH = 7.4): -2.433048
• Log P: -1.7500669
• 摩尔折射率: 103.07 cm^3
• 极化性: 39.940647 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: 0.55
• LOG S: -4.51
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5