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

• ChemBase编号: 218681
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1cc2c(OCO2)cc1)C)CC3
• Canonical SMILES: O=C([C@@H](NC(=O)c1ccc2c(c1)OCO2)C)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C21H25N5O4/c1-13(25-19(27)14-2-3-16-17(10-14)30-12-29-16)20(28)26-8-5-21(6-9-26)18-15(4-7-24-21)22-11-23-18/h2-3,10-11,13,24H,4-9,12H2,1H3,(H,22,23)(H,25,27)/t13-/m0/s1
• InChIKey: LYDRKLLRJPSPQV-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274591
• PubChem CID: 16408633

理论计算性质

• Acid pKa: 12.951672
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7692313
• LogD (pH = 7.4): -1.2115134
• Log P: -0.35147882
• 摩尔折射率: 108.533 cm^3
• 极化性: 41.706966 Å^3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 3
• 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