(5S)-5-{[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}pyrrolidin-2-one

• ChemBase编号: 340922
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)[C@H]1NC(=O)CC1)CC2
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCC2(CC1)N(CC=C(C)C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H29N5O2/c1-14(2)5-9-25-10-6-15-18(22-13-21-15)20(25)7-11-24(12-8-20)19(27)16-3-4-17(26)23-16/h5,13,16H,3-4,6-12H2,1-2H3,(H,21,22)(H,23,26)/t16-/m0/s1
• InChIKey: UPBDTRIEOAZSQV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-{[5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}pyrrolidin-2-one
• 别名: (5S)-5-{[5-(3-methylbut-2-en-1-yl)-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: 11.39351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9818795
• LogD (pH = 7.4): -0.5709814
• Log P: -0.21439767
• 摩尔折射率: 104.6552 cm^3
• 极化性: 39.895348 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -0.56
• LOG S: -2.74
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3