4-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 657346
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C21H25N3O/c1-15-17(11-18(13-22)23(15)2)14-24-9-7-21(8-10-24)19-6-4-3-5-16(19)12-20(21)25/h3-6,11,20,25H,7-10,12,14H2,1-2H3
• InChIKey: JAKZXQOKMFCTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-[(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)methyl]-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.476717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47567186
• LogD (pH = 7.4): 1.2140653
• Log P: 2.5839822
• 摩尔折射率: 101.0202 cm^3
• 极化性: 38.252686 Å^3
• 极化表面积: 52.19 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.61
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 2