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

• ChemBase编号: 666627
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1c(c([nH]c1C)C(=O)C)C)CCC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCCN(C2)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)25-11-7-10-22(12-25)16-8-5-6-9-17(16)24(4)21(22)28/h5-6,8-9,23H,7,10-12H2,1-4H3
• InChIKey: QXIYKXRTIGVJDF-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-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.468889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7857121
• LogD (pH = 7.4): 1.785709
• Log P: 1.7857122
• 摩尔折射率: 108.3189 cm^3
• 极化性: 40.370403 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: 2.1
• LOG S: -3.76
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2