1'-[2-(methylamino)pyridine-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 413596
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)c1cc(ncc1)NC)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C20H23N3O2/c1-21-18-13-15(6-9-22-18)19(25)23-10-7-20(8-11-23)16-5-3-2-4-14(16)12-17(20)24/h2-6,9,13,17,24H,7-8,10-12H2,1H3,(H,21,22)
• InChIKey: OOXACHYTNTUJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(methylamino)pyridine-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[2-(methylamino)pyridine-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[2-(methylamino)isonicotinoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4216771
• LogD (pH = 7.4): 1.5096673
• Log P: 1.5109222
• 摩尔折射率: 99.2954 cm^3
• 极化性: 36.809525 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.77
• LOG S: -3.17
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2