8-(1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)ethyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 327450
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc3c(c1)cccc3)CC2)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(o1)cccc2)CCN(C)C
• InChI: InChI=1S/C22H30N4O3/c1-4-26-21(28)25(14-13-23(2)3)20(27)22(26)9-11-24(12-10-22)16-18-15-17-7-5-6-8-19(17)29-18/h5-8,15H,4,9-14,16H2,1-3H3
• InChIKey: UNHBPMOBPODTOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)ethyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)ethyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-benzofuran-2-ylmethyl)-3-[2-(dimethylamino)ethyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.526433
• LogD (pH = 7.4): -1.0915096
• Log P: 1.431135
• 摩尔折射率: 112.4293 cm^3
• 极化性: 44.495564 Å^3
• 极化表面积: 60.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -1.91
• 极化表面积: 60.24 Å^2
• 可自由旋转的化学键: 4