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

• ChemBase编号: 479755
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccoc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O4/c1-30-13-11-26-23(29)27(21-14-19-4-2-3-5-20(19)15-21)22(28)24(26)7-9-25(10-8-24)16-18-6-12-31-17-18/h2-6,12,17,21H,7-11,13-16H2,1H3
• InChIKey: REIYYSGTNWRPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(furan-3-ylmethyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(furan-3-ylmethyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(3-furylmethyl)-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): -0.44405046
• LogD (pH = 7.4): 1.3300405
• Log P: 2.182618
• 摩尔折射率: 116.8473 cm^3
• 极化性: 45.02625 Å^3
• 极化表面积: 66.23 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: 2.17
• LOG S: -3.18
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5