3-(4-methoxyphenyl)-N-[(2S)-1-oxo-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]propanamide

• ChemBase编号: 218456
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)CCc1ccc(cc1)OC)C)CC3
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N[C@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)C
• InChI: InChI=1S/C23H31N5O3/c1-16(27-20(29)8-5-17-3-6-18(31-2)7-4-17)22(30)28-13-10-23(11-14-28)21-19(9-12-26-23)24-15-25-21/h3-4,6-7,15-16,26H,5,8-14H2,1-2H3,(H,24,25)(H,27,29)/t16-/m0/s1
• InChIKey: NCCXLHNSFHHUMC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[(2S)-1-oxo-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]propanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-[(2S)-1-oxo-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]propanamide

登记号

• PubChem SID: 164274366
• PubChem CID: 16408419

理论计算性质

• Acid pKa: 12.5142765
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.125401
• LogD (pH = 7.4): -0.56768537
• Log P: 0.2923505
• 摩尔折射率: 117.8817 cm^3
• 极化性: 45.609955 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds