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

• ChemBase编号: 847020
• 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(Cc1nc3c(n1C)cccc3)CC2)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)CCc1ccccc1
• InChI: InChI=1S/C27H33N5O3/c1-29-23-11-7-6-10-22(23)28-24(29)20-30-16-13-27(14-17-30)25(33)31(26(34)32(27)18-19-35-2)15-12-21-8-4-3-5-9-21/h3-11H,12-20H2,1-2H3
• InChIKey: NBBOYOSLILYKDP-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-phenylethyl)-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-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-(2-phenylethyl)-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): 0.58267534
• LogD (pH = 7.4): 2.1976273
• Log P: 2.5258176
• 摩尔折射率: 134.4883 cm^3
• 极化性: 53.11672 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.92
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7