1-(3-methoxypropyl)-8-[(5-methylthiophen-2-yl)methyl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 319158
• 分子式: C28H33N3O3S
• 平均质量: 491.64492
• 单一同位素质量: 491.22426293
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(cc1)C)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(s1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H33N3O3S/c1-21-8-11-25(35-21)20-29-15-12-28(13-16-29)26(32)30(27(33)31(28)14-5-17-34-2)19-22-9-10-23-6-3-4-7-24(23)18-22/h3-4,6-11,18H,5,12-17,19-20H2,1-2H3
• InChIKey: GKERWTCOPCAWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-8-[(5-methylthiophen-2-yl)methyl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-8-[(5-methylthiophen-2-yl)methyl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-8-[(5-methyl-2-thienyl)methyl]-3-(2-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.48

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0925612
• LogD (pH = 7.4): 2.7129297
• Log P: 4.262234
• 摩尔折射率: 139.8609 cm^3
• 极化性: 54.94963 Å^3
• 极化表面积: 53.09 Å^2