(2S)-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(methylamino)hexan-1-one

• ChemBase编号: 414861
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@@H](NC)CCCC)CC2
• Canonical SMILES: CCCC[C@@H](C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)COC)NC
• InChI: InChI=1S/C20H33N5O3/c1-4-5-6-16(21-2)19(27)24-11-8-20(9-12-24)18-15(22-14-23-18)7-10-25(20)17(26)13-28-3/h14,16,21H,4-13H2,1-3H3,(H,22,23)/t16-/m0/s1
• InChIKey: NIKRVJIYXHAXTL-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.71

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.350195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9043
• LogD (pH = 7.4): -2.0694711
• Log P: -0.36767247
• 摩尔折射率: 107.1717 cm^3
• 极化性: 41.64928 Å^3
• 极化表面积: 90.56 Å^2