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

• ChemBase编号: 707026
• 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(Cc1c(nc[nH]1)C)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1[nH]cnc1C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H33N5O3/c1-20-24(29-19-28-20)18-30-13-10-27(11-14-30)25(33)31(26(34)32(27)12-5-15-35-2)17-21-8-9-22-6-3-4-7-23(22)16-21/h3-4,6-9,16,19H,5,10-15,17-18H2,1-2H3,(H,28,29)
• InChIKey: XQBHAPRLKFGUEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8838557
• LogD (pH = 7.4): 0.9923112
• Log P: 1.6363934
• 摩尔折射率: 135.3385 cm^3
• 极化性: 53.11631 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.61
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7