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

• ChemBase编号: 575106
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1Cc2c(C1)cccc2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H35N3O3/c1-37-18-6-15-34-30(36)33(22-23-11-12-24-7-2-3-8-25(24)19-23)29(35)31(34)13-16-32(17-14-31)28-20-26-9-4-5-10-27(26)21-28/h2-5,7-12,19,28H,6,13-18,20-22H2,1H3
• InChIKey: ZKMSCYQOGTVZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-3-(2-naphthylmethyl)-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): 0.7522113
• LogD (pH = 7.4): 2.15226
• Log P: 4.091809
• 摩尔折射率: 145.6495 cm^3
• 极化性: 57.360443 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: 4.07
• LOG S: -5.94
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6