8-(1H-imidazol-2-ylmethyl)-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 833433
• 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(Cc1ncc[nH]1)CC2)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ncc[nH]1)CC(C)C
• InChI: InChI=1S/C18H29N5O3/c1-14(2)12-22-16(24)18(23(17(22)25)10-11-26-3)4-8-21(9-5-18)13-15-19-6-7-20-15/h6-7,14H,4-5,8-13H2,1-3H3,(H,19,20)
• InChIKey: LXRAYEUJEDZADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-imidazol-2-ylmethyl)-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1H-imidazol-2-ylmethyl)-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1H-imidazol-2-ylmethyl)-3-isobutyl-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1873244
• LogD (pH = 7.4): -8.200418E-4
• Log P: 0.12858215
• 摩尔折射率: 98.0125 cm^3
• 极化性: 37.982662 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.18
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5