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

• ChemBase编号: 318985
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2occc2)ccc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccco1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H31N3O3/c1-2-31-28(34)32(25-18-22-8-3-4-9-23(22)19-25)27(33)29(31)12-14-30(15-13-29)20-21-7-5-10-24(17-21)26-11-6-16-35-26/h3-11,16-17,25H,2,12-15,18-20H2,1H3
• InChIKey: WNUZBZWGXUTGIK-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-{[3-(furan-2-yl)phenyl]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-{[3-(furan-2-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-[3-(2-furyl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1326255
• LogD (pH = 7.4): 2.83979
• Log P: 4.153628
• 摩尔折射率: 135.5661 cm^3
• 极化性: 53.442127 Å^3
• 极化表面积: 57.0 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: 4.52
• LOG S: -6.26
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4