1'-[(5-methylthiophen-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 347556
• 分子式: C19H23NOS
• 平均质量: 313.45702
• 单一同位素质量: 313.15003536
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(s1)CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C19H23NOS/c1-14-6-7-16(22-14)13-20-10-8-19(9-11-20)17-5-3-2-4-15(17)12-18(19)21/h2-7,18,21H,8-13H2,1H3
• InChIKey: ZAOKGFGFDSCJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(5-methylthiophen-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[(5-methylthiophen-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(5-methyl-2-thienyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.476719
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.55233127
• LogD (pH = 7.4): 2.0062623
• Log P: 3.8635056
• 摩尔折射率: 92.5621 cm^3
• 极化性: 35.597115 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.15
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2