1'-(7-methyl-1-benzofuran-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 565564
• 分子式: C23H23NO3
• 平均质量: 361.43362
• 单一同位素质量: 361.1677936
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1cc3c(o1)c(C)ccc3)cccc2
• InChI: InChI=1S/C23H23NO3/c1-15-5-4-7-17-13-19(27-21(15)17)22(26)24-11-9-23(10-12-24)18-8-3-2-6-16(18)14-20(23)25/h2-8,13,20,25H,9-12,14H2,1H3
• InChIKey: OWXHHGJANYFBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(7-methyl-1-benzofuran-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-(7-methyl-1-benzofuran-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(7-methyl-1-benzofuran-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2539048
• LogD (pH = 7.4): 3.2539048
• Log P: 3.2539048
• 摩尔折射率: 104.7048 cm^3
• 极化性: 40.88389 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.29
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 1