1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 723318
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1oc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)Cc1ccc(o1)c1cc[nH]n1)cccc2
• InChI: InChI=1S/C21H23N3O2/c25-20-13-15-3-1-2-4-17(15)21(20)8-11-24(12-9-21)14-16-5-6-19(26-16)18-7-10-22-23-18/h1-7,10,20,25H,8-9,11-14H2,(H,22,23)
• InChIKey: SMTQRUUNXZQMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.184549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45889488
• LogD (pH = 7.4): 1.2198064
• Log P: 2.6222708
• 摩尔折射率: 101.3359 cm^3
• 极化性: 39.82691 Å^3
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.71
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 3