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

• ChemBase编号: 620815
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)CC(=O)N)C
• InChI: InChI=1S/C24H33N5O3/c1-17(2)8-11-29-23(32)28(16-21(25)30)22(31)24(29)9-12-27(13-10-24)15-18-14-26(3)20-7-5-4-6-19(18)20/h4-7,14,17H,8-13,15-16H2,1-3H3,(H2,25,30)
• InChIKey: FKEWVFSCAGHODY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.900373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7157304
• LogD (pH = 7.4): -0.23802248
• Log P: 1.5809549
• 摩尔折射率: 123.2552 cm^3
• 极化性: 48.6043 Å^3
• 极化表面积: 91.88 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.56
• 极化表面积: 91.88 Å^2
• 可自由旋转的化学键: 6