1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 447405
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1cc3c([nH]1)ccs3)cccc2
• InChI: InChI=1S/C20H20N2O2S/c23-18-11-13-3-1-2-4-14(13)20(18)6-8-22(9-7-20)19(24)16-12-17-15(21-16)5-10-25-17/h1-5,10,12,18,21,23H,6-9,11H2
• InChIKey: KAPZPEOAZGLYLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.813515
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5666516
• LogD (pH = 7.4): 2.5652027
• Log P: 2.5666702
• 摩尔折射率: 98.7989 cm^3
• 极化性: 38.57913 Å^3
• 极化表面积: 56.33 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: 2.82
• LOG S: -4.18
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1