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

• ChemBase编号: 693913
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(s1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C24H26N4O2S/c1-2-28-23(30)27(16-19-8-5-6-12-25-19)22(29)24(28)10-13-26(14-11-24)17-20-15-18-7-3-4-9-21(18)31-20/h3-9,12,15H,2,10-11,13-14,16-17H2,1H3
• InChIKey: QGQREUZTSWLSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-benzothiophen-2-ylmethyl)-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-benzothiophen-2-ylmethyl)-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-benzothien-2-ylmethyl)-1-ethyl-3-(2-pyridinylmethyl)-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): -0.33143765
• LogD (pH = 7.4): 1.2335918
• Log P: 2.9301028
• 摩尔折射率: 120.7493 cm^3
• 极化性: 47.92642 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.53
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4