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

• ChemBase编号: 745063
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)C(C)C
• InChI: InChI=1S/C22H31N5O3/c1-16(2)27-20(28)22(26(21(27)29)13-14-30-4)9-11-25(12-10-22)15-19-23-17-7-5-6-8-18(17)24(19)3/h5-8,16H,9-15H2,1-4H3
• InChIKey: TXVWENKYFCWEKL-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-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-(2-methoxyethyl)-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-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): -0.6570759
• LogD (pH = 7.4): 0.95787615
• Log P: 1.2860662
• 摩尔折射率: 114.2881 cm^3
• 极化性: 45.36342 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.31
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4