(5R)-5-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}pyrrolidin-2-one

• ChemBase编号: 850878
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@@H]1NC(=O)CC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@H]1CCC(=O)N1)nc[nH]2
• InChI: InChI=1S/C18H25N5O4/c1-27-10-15(25)23-7-4-12-16(20-11-19-12)18(23)5-8-22(9-6-18)17(26)13-2-3-14(24)21-13/h11,13H,2-10H2,1H3,(H,19,20)(H,21,24)/t13-/m1/s1
• InChIKey: MJORTWLWUGQXGF-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}pyrrolidin-2-one
• IUPAC传统名: (5R)-5-{[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}pyrrolidin-2-one
• 别名: (5R)-5-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.133378
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9774117
• LogD (pH = 7.4): -2.5350332
• Log P: -2.522871
• 摩尔折射率: 96.2616 cm^3
• 极化性: 37.011143 Å^3
• 极化表面积: 107.63 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: -2.76
• LOG S: -0.89
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 3