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

• ChemBase编号: 431519
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H31N3O3S/c1-29-12-11-25-22(28)26(20-14-17-4-2-3-5-18(17)15-20)21(27)23(25)7-9-24(10-8-23)19-6-13-30-16-19/h2-5,19-20H,6-16H2,1H3
• InChIKey: UAFFHVIMRFZTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(tetrahydro-3-thienyl)-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): -1.274975
• LogD (pH = 7.4): 0.2897061
• Log P: 1.9546924
• 摩尔折射率: 119.463 cm^3
• 极化性: 46.420555 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -4.25
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4