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

• ChemBase编号: 396340
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)CC(C)C
• InChI: InChI=1S/C23H33N5O3/c1-17(2)15-27-21(29)23(28(22(27)30)13-14-31-4)9-11-26(12-10-23)16-20-24-18-7-5-6-8-19(18)25(20)3/h5-8,17H,9-16H2,1-4H3
• InChIKey: BWNBKNSJICLMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-(2-methoxyethyl)-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-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): -0.18615581
• LogD (pH = 7.4): 1.4287963
• Log P: 1.7569864
• 摩尔折射率: 118.8649 cm^3
• 极化性: 47.204205 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.46
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5