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

• ChemBase编号: 382955
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cc2cn(c3c2cccc3)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H25N3O2/c1-21-10-5-8-20(19(21)25)9-11-23(14-20)18(24)12-15-13-22(2)17-7-4-3-6-16(15)17/h3-4,6-7,13H,5,8-12,14H2,1-2H3
• InChIKey: HMRQSRCHGKUATM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5257505
• LogD (pH = 7.4): 1.5257508
• Log P: 1.5257508
• 摩尔折射率: 97.5773 cm^3
• 极化性: 38.507195 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.56
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2