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

• ChemBase编号: 218958
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1ccc(cc1)CCCC)C)CC3
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)C
• InChI: InChI=1S/C24H33N5O2/c1-3-4-5-18-6-8-19(9-7-18)22(30)28-17(2)23(31)29-14-11-24(12-15-29)21-20(10-13-27-24)25-16-26-21/h6-9,16-17,27H,3-5,10-15H2,1-2H3,(H,25,26)(H,28,30)/t17-/m0/s1
• InChIKey: IGBJBLRTTQFEDU-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274868
• PubChem CID: 16408894

理论计算性质

• Acid pKa: 12.9579525
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5453374
• LogD (pH = 7.4): 1.0123806
• Log P: 1.8724151
• 摩尔折射率: 121.6103 cm^3
• 极化性: 46.47005 Å^3
• 极化表面积: 90.12 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