1'-(3,5-dimethyl-1H-indole-2-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 794413
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC2(C(=O)Nc3c2cccc3)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H23N3O2/c1-14-8-9-18-16(12-14)15(2)20(24-18)21(27)26-11-5-10-23(13-26)17-6-3-4-7-19(17)25-22(23)28/h3-4,6-9,12,24H,5,10-11,13H2,1-2H3,(H,25,28)
• InChIKey: RCEVHUHLUPHGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3,5-dimethyl-1H-indole-2-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(3,5-dimethyl-1H-indole-2-carbonyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.075133
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6967366
• LogD (pH = 7.4): 3.6967356
• Log P: 3.6967366
• 摩尔折射率: 111.0194 cm^3
• 极化性: 42.28505 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 2.6
• LOG S: -4.14
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 1