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

• ChemBase编号: 509182
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@H]1NCCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H]1CCCN1)nc[nH]2
• InChI: InChI=1S/C18H27N5O3/c1-26-11-15(24)23-8-4-13-16(21-12-20-13)18(23)5-9-22(10-6-18)17(25)14-3-2-7-19-14/h12,14,19H,2-11H2,1H3,(H,20,21)/t14-/m0/s1
• InChIKey: SMAKAXVLGNPPIS-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.351227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.3918543
• LogD (pH = 7.4): -4.1007285
• Log P: -1.7303426
• 摩尔折射率: 96.2381 cm^3
• 极化性: 37.26173 Å^3
• 极化表面积: 90.56 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: 2
• Log P: -0.94
• LOG S: -2.34
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3