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

• ChemBase编号: 218157
• 分子式: C18H22BrN5O3
• 平均质量: 436.30298
• 单一同位素质量: 435.09060159
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1oc(cc1)Br)C)CC3
• Canonical SMILES: O=C([C@@H](NC(=O)c1ccc(o1)Br)C)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C18H22BrN5O3/c1-11(23-16(25)13-2-3-14(19)27-13)17(26)24-8-5-18(6-9-24)15-12(4-7-22-18)20-10-21-15/h2-3,10-11,22H,4-9H2,1H3,(H,20,21)(H,23,25)/t11-/m0/s1
• InChIKey: DADMNSICFCRIQG-NSHDSACASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274067
• PubChem CID: 16408135

理论计算性质

• Acid pKa: 12.216306
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8631086
• LogD (pH = 7.4): -1.3053942
• Log P: -0.4453575
• 摩尔折射率: 102.5618 cm^3
• 极化性: 39.07683 Å^3
• 极化表面积: 103.26 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