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

• ChemBase编号: 778554
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccsc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O3S/c1-30-12-11-26-23(29)27(21-14-19-4-2-3-5-20(19)15-21)22(28)24(26)7-9-25(10-8-24)16-18-6-13-31-17-18/h2-6,13,17,21H,7-12,14-16H2,1H3
• InChIKey: RQYCMWDXHZYVRU-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-(thiophen-3-ylmethyl)-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-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(3-thienylmethyl)-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): -0.05485402
• LogD (pH = 7.4): 1.6959094
• Log P: 2.8228145
• 摩尔折射率: 121.4397 cm^3
• 极化性: 46.809074 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: 2.64
• LOG S: -4.27
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5