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

• ChemBase编号: 401228
• 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(Cc1c(ccs1)C)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1sccc1C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H33N3O3S/c1-21-10-17-35-25(21)20-29-14-11-28(12-15-29)26(32)30(27(33)31(28)13-5-16-34-2)19-22-8-9-23-6-3-4-7-24(23)18-22/h3-4,6-10,17-18H,5,11-16,19-20H2,1-2H3
• InChIKey: IOFWIFKRXKIZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-8-[(3-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-[(3-methylthiophen-2-yl)methyl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-8-[(3-methyl-2-thienyl)methyl]-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): 0.88111925
• LogD (pH = 7.4): 2.4243288
• Log P: 4.129795
• 摩尔折射率: 139.8458 cm^3
• 极化性: 54.94607 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: 4.23
• LOG S: -4.99
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7