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: 218119
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1occc1)C)CC3
• Canonical SMILES: O=C([C@@H](NC(=O)c1ccco1)C)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C18H23N5O3/c1-12(22-16(24)14-3-2-10-26-14)17(25)23-8-5-18(6-9-23)15-13(4-7-21-18)19-11-20-15/h2-3,10-12,21H,4-9H2,1H3,(H,19,20)(H,22,24)/t12-/m0/s1
• InChIKey: JQBOIGWHYPDAGZ-LBPRGKRZSA-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]furan-2-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]furan-2-carboxamide

登记号

• PubChem SID: 164274029
• PubChem CID: 16408097

理论计算性质

• Acid pKa: 12.92842
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.332218
• LogD (pH = 7.4): -1.7745003
• Log P: -0.9144656
• 摩尔折射率: 95.157 cm^3
• 极化性: 36.116924 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