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

• ChemBase编号: 367828
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CO)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)CO)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H31N3O5/c1-32-13-12-27-24(31)28(20-14-18-4-2-3-5-19(18)15-20)23(30)25(27)8-10-26(11-9-25)16-21-6-7-22(17-29)33-21/h2-7,20,29H,8-17H2,1H3
• InChIKey: IFICYUQFUUJSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-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-{[5-(hydroxymethyl)furan-2-yl]methyl}-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-{[5-(hydroxymethyl)-2-furyl]methyl}-1-(2-methoxyethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3253675
• LogD (pH = 7.4): 0.44761497
• Log P: 1.2552705
• 摩尔折射率: 123.4182 cm^3
• 极化性: 47.500298 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.23
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6