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

• ChemBase编号: 720363
• 分子式: C23H32N6O3
• 平均质量: 440.53858
• 单一同位素质量: 440.25358891
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)CC(=O)N)C
• InChI: InChI=1S/C23H32N6O3/c1-16(2)8-11-29-22(32)28(14-19(24)30)21(31)23(29)9-12-27(13-10-23)15-20-25-17-6-4-5-7-18(17)26(20)3/h4-7,16H,8-15H2,1-3H3,(H2,24,30)
• InChIKey: DFCBHBVKKFEPLR-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]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.902705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1015255
• LogD (pH = 7.4): 0.5134269
• Log P: 0.8416176
• 摩尔折射率: 120.4062 cm^3
• 极化性: 47.725918 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: 1.58
• LOG S: -3.07
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 6