3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 730751
• 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(Cc1oc(cc1)CO)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)CO)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O4/c1-2-26-23(30)27(19-13-17-5-3-4-6-18(17)14-19)22(29)24(26)9-11-25(12-10-24)15-20-7-8-21(16-28)31-20/h3-8,19,28H,2,9-16H2,1H3
• InChIKey: IAGSNLRHPYLMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-{[5-(hydroxymethyl)-2-furyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.726012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9215851
• LogD (pH = 7.4): 0.8513974
• Log P: 1.6590539
• 摩尔折射率: 117.1233 cm^3
• 极化性: 44.950623 Å^3
• 极化表面积: 77.23 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.57
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4