1'-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 339092
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC2(C(=O)N(c3c2cccc3)C)CC1
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCN(CC2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C22H25N3O3/c1-13-18(14(2)23-19(13)15(3)26)20(27)25-11-9-22(10-12-25)16-7-5-6-8-17(16)24(4)21(22)28/h5-8,23H,9-12H2,1-4H3
• InChIKey: MBTCSAJWKWCXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.471228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6298046
• LogD (pH = 7.4): 1.6298015
• Log P: 1.6298047
• 摩尔折射率: 108.4729 cm^3
• 极化性: 40.370575 Å^3
• 极化表面积: 73.48 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: 1
• Log P: 2.04
• LOG S: -3.71
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2