2-methoxy-1-{1'-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 387041
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@H]1N(CCC1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H]1CCCN1C)nc[nH]2
• InChI: InChI=1S/C19H29N5O3/c1-22-8-3-4-15(22)18(26)23-10-6-19(7-11-23)17-14(20-13-21-17)5-9-24(19)16(25)12-27-2/h13,15H,3-12H2,1-2H3,(H,20,21)/t15-/m0/s1
• InChIKey: DMDNUZNZRXOPEZ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[(2S)-1-methylpyrrolidine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-(1-methyl-L-prolyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.349847
• LogD (pH = 7.4): -2.1360836
• Log P: -1.3472947
• 摩尔折射率: 101.5328 cm^3
• 极化性: 39.095062 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.78
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3