8-(2,3-dihydro-1H-inden-2-yl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 794530
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)C1Cc2c(C1)cccc2)CCC(C)C
• InChI: InChI=1S/C29H37N3O3/c1-21(2)11-14-32-28(34)31(20-22-7-6-10-26(17-22)35-3)27(33)29(32)12-15-30(16-13-29)25-18-23-8-4-5-9-24(23)19-25/h4-10,17,21,25H,11-16,18-20H2,1-3H3
• InChIKey: NFUWQLDGZIWJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-3-(3-methoxybenzyl)-1-(3-methylbutyl)-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): 1.2029971
• LogD (pH = 7.4): 2.603046
• Log P: 4.542595
• 摩尔折射率: 138.1758 cm^3
• 极化性: 53.504578 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.71
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5