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

• ChemBase编号: 709850
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H33N5O3/c1-29-18-22(17-28-29)19-30-13-10-27(11-14-30)25(33)31(26(34)32(27)12-5-15-35-2)20-21-8-9-23-6-3-4-7-24(23)16-21/h3-4,6-9,16-18H,5,10-15,19-20H2,1-2H3
• InChIKey: DAOVBJNVEKCULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-8-[(1-methylpyrazol-4-yl)methyl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-8-[(1-methyl-1H-pyrazol-4-yl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39179885
• LogD (pH = 7.4): 1.3777857
• Log P: 2.1313522
• 摩尔折射率: 146.8181 cm^3
• 极化性: 53.104435 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.0
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7