3-(5-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 838114
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: N1c2c(C3(C1)CCN(Cc1scc(C#CCO)c1)CC3)cccc2
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C20H22N2OS/c23-11-3-4-16-12-17(24-14-16)13-22-9-7-20(8-10-22)15-21-19-6-2-1-5-18(19)20/h1-2,5-6,12,14,21,23H,7-11,13,15H2
• InChIKey: KCFPZCNZVLTXRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-[5-(1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-ylmethyl)-3-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47043476
• LogD (pH = 7.4): 1.0433185
• Log P: 2.8158386
• 摩尔折射率: 98.9063 cm^3
• 极化性: 37.625423 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 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: -2.88
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4