2-(2,3-dimethyl-1H-indole-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 719148
• 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)c2cc3c(c([nH]c3cc2)C)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H25N3O2/c1-13-14(2)21-17-6-5-15(11-16(13)17)18(24)23-10-8-20(12-23)7-4-9-22(3)19(20)25/h5-6,11,21H,4,7-10,12H2,1-3H3
• InChIKey: YULVDUIALBYEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethyl-1H-indole-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,3-dimethyl-1H-indole-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 17.12624
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0348916
• LogD (pH = 7.4): 2.034892
• Log P: 2.034892
• 摩尔折射率: 98.8201 cm^3
• 极化性: 38.213764 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.83
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1