2-(6-aminopyridin-3-yl)-2-{spiro[indene-1,4'-piperidine]-1'-yl}acetic acid

• ChemBase编号: 754530
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(C(=O)O)c2cnc(N)cc2)CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: OC(=O)C(c1ccc(nc1)N)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C20H21N3O2/c21-17-6-5-15(13-22-17)18(19(24)25)23-11-9-20(10-12-23)8-7-14-3-1-2-4-16(14)20/h1-8,13,18H,9-12H2,(H2,21,22)(H,24,25)
• InChIKey: DSCPDUXDXRKJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-{spiro[indene-1,4'-piperidine]-1'-yl}acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)(spiro[indene-1,4'-piperidine]-1'-yl)acetic acid
• 别名: (6-aminopyridin-3-yl)(1'H-spiro[indene-1,4'-piperidin]-1'-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.2196342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36634508
• LogD (pH = 7.4): -0.24048796
• Log P: -0.2416476
• 摩尔折射率: 98.9039 cm^3
• 极化性: 37.14037 Å^3
• 极化表面积: 79.45 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: 2.47
• LOG S: -5.82
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3