8-(1-benzothiophen-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 729631
• 分子式: C28H31N3O3S
• 平均质量: 489.62904
• 单一同位素质量: 489.20861287
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc3c(c1)cccc3)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c(s1)cccc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H31N3O3S/c1-34-15-14-30-27(33)31(23-16-20-6-2-3-7-21(20)17-23)26(32)28(30)10-12-29(13-11-28)19-24-18-22-8-4-5-9-25(22)35-24/h2-9,18,23H,10-17,19H2,1H3
• InChIKey: YIOOVLWSYXUXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-benzothiophen-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-benzothiophen-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1-benzothien-2-ylmethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-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): 0.80638105
• LogD (pH = 7.4): 2.3545463
• Log P: 4.0508366
• 摩尔折射率: 137.4581 cm^3
• 极化性: 54.313725 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.58
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5