8-(2,2-dimethylpropyl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 419637
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H37N3O3/c1-26(2,3)20-28-15-12-27(13-16-28)24(31)29(25(32)30(27)14-7-17-33-4)19-21-10-11-22-8-5-6-9-23(22)18-21/h5-6,8-11,18H,7,12-17,19-20H2,1-4H3
• InChIKey: PNXKXDJCJSWNLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylpropyl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,2-dimethylpropyl)-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,2-dimethylpropyl)-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): 0.24963635
• LogD (pH = 7.4): 1.6232057
• Log P: 3.6013231
• 摩尔折射率: 131.4444 cm^3
• 极化性: 52.32602 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.65
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7