2-[2-(3-acetyl-1H-indol-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 832234
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C21H25N3O3/c1-15(25)17-12-24(18-7-4-3-6-16(17)18)13-19(26)23-11-9-21(14-23)8-5-10-22(2)20(21)27/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3
• InChIKey: FAQPASWOJINOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-acetyl-1H-indol-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(3-acetylindol-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-acetyl-1H-indol-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.7156725
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92363304
• LogD (pH = 7.4): 0.9236333
• Log P: 0.9236333
• 摩尔折射率: 102.7571 cm^3
• 极化性: 40.486534 Å^3
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.79
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3