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

• ChemBase编号: 782583
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(ccn1)CCOC)CC2)C)C
• Canonical SMILES: COCCn1ccnc1CN1CCC2(CC1)N(C)C(=O)N(C2=O)C
• InChI: InChI=1S/C16H25N5O3/c1-18-14(22)16(19(2)15(18)23)4-7-20(8-5-16)12-13-17-6-9-21(13)10-11-24-3/h6,9H,4-5,7-8,10-12H2,1-3H3
• InChIKey: IDNWWUAYXMGZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-1,3-dimethyl-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): -2.371001
• LogD (pH = 7.4): -1.0569316
• Log P: -0.89204496
• 摩尔折射率: 89.165 cm^3
• 极化性: 34.238583 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.38
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5