2-{8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 729954
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(n1C)cccc2)CCc1ccccc1
• InChI: InChI=1S/C26H30N6O3/c1-29-21-10-6-5-9-20(21)28-23(29)18-30-15-12-26(13-16-30)24(34)31(17-22(27)33)25(35)32(26)14-11-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3,(H2,27,33)
• InChIKey: IZGXPJSSBZRMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.749518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69930923
• LogD (pH = 7.4): 0.9156432
• Log P: 1.2438338
• 摩尔折射率: 131.3516 cm^3
• 极化性: 51.790203 Å^3
• 极化表面积: 104.77 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: 1
• Log P: 1.69
• LOG S: -3.6
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 7