3,5-dimethoxy-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: 218993
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1cc(cc(c1)OC)OC)C)CC3
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N[C@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)C
• InChI: InChI=1S/C22H29N5O4/c1-14(26-20(28)15-10-16(30-2)12-17(11-15)31-3)21(29)27-8-5-22(6-9-27)19-18(4-7-25-22)23-13-24-19/h10-14,25H,4-9H2,1-3H3,(H,23,24)(H,26,28)/t14-/m0/s1
• InChIKey: RHDWFVXQJNVKSQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-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: 3,5-dimethoxy-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: 164274903
• PubChem CID: 16408924

理论计算性质

• Acid pKa: 12.939278
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7078073
• LogD (pH = 7.4): -1.1500894
• Log P: -0.2900548
• 摩尔折射率: 115.6925 cm^3
• 极化性: 44.25974 Å^3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 5
• 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