1-(2-methoxyethyl)-8-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 377849
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(c[nH]1)C)CC2)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1[nH]cc(n1)C)C(C)C
• InChI: InChI=1S/C18H29N5O3/c1-13(2)23-16(24)18(22(17(23)25)9-10-26-4)5-7-21(8-6-18)12-15-19-11-14(3)20-15/h11,13H,5-10,12H2,1-4H3,(H,19,20)
• InChIKey: GFWXMMHZKOUWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-methoxyethyl)-8-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-(2-methoxyethyl)-8-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.010602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7120374
• LogD (pH = 7.4): -0.3637544
• Log P: -0.21096787
• 摩尔折射率: 98.0272 cm^3
• 极化性: 37.908882 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.62
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4