1-methyl-1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 690226
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1[nH]c3c(c1)scc3)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)C(=O)c1cc3c([nH]1)ccs3)cccc2
• InChI: InChI=1S/C20H19N3O2S/c1-22-16-6-3-2-5-13(16)20(19(22)25)8-4-9-23(12-20)18(24)15-11-17-14(21-15)7-10-26-17/h2-3,5-7,10-11,21H,4,8-9,12H2,1H3
• InChIKey: NFPHHYDFNOQXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.811731
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4204893
• LogD (pH = 7.4): 2.4190345
• Log P: 2.420508
• 摩尔折射率: 100.9428 cm^3
• 极化性: 39.234203 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: 2.73
• LOG S: -4.2
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1