1-[2-(4-methoxyphenyl)ethyl]-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: 723937
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)C(C)C
• InChI: InChI=1S/C28H35N5O3/c1-20(2)33-26(34)28(32(27(33)35)16-13-21-9-11-22(36-4)12-10-21)14-17-31(18-15-28)19-25-29-23-7-5-6-8-24(23)30(25)3/h5-12,20H,13-19H2,1-4H3
• InChIKey: QGSRTURPWPCWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)ethyl]-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): 1.2453618
• LogD (pH = 7.4): 2.8603141
• Log P: 3.1885047
• 摩尔折射率: 139.0754 cm^3
• 极化性: 54.94242 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: 3.12
• LOG S: -5.32
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5