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

• ChemBase编号: 386150
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)[C@H]1N(CCC1)CC)CC2
• Canonical SMILES: CCN1CCC[C@H]1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C20H31N5O2/c1-3-17(26)25-11-7-15-18(22-14-21-15)20(25)8-12-24(13-9-20)19(27)16-6-5-10-23(16)4-2/h14,16H,3-13H2,1-2H3,(H,21,22)/t16-/m0/s1
• InChIKey: JADFPUHZVSFRLX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2S)-1-ethylpyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[(2S)-1-ethylpyrrolidine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-(1-ethyl-L-prolyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.343516
• LogD (pH = 7.4): -1.133915
• Log P: -0.11582939
• 摩尔折射率: 104.4549 cm^3
• 极化性: 40.21512 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.45
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3