5-(3-methylbut-2-en-1-yl)-1'-[(2R)-pyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 467308
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)[C@@H]1NCCC1)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)[C@H]1CCCN1)nc[nH]2)C
• InChI: InChI=1S/C20H31N5O/c1-15(2)5-10-25-11-6-16-18(23-14-22-16)20(25)7-12-24(13-8-20)19(26)17-4-3-9-21-17/h5,14,17,21H,3-4,6-13H2,1-2H3,(H,22,23)/t17-/m1/s1
• InChIKey: SBTAVMIQNOJLRY-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbut-2-en-1-yl)-1'-[(2R)-pyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(3-methylbut-2-en-1-yl)-1'-[(2R)-pyrrolidine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(3-methylbut-2-en-1-yl)-1'-D-prolyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3963223
• LogD (pH = 7.4): -2.1366887
• Log P: 0.5781306
• 摩尔折射率: 104.6317 cm^3
• 极化性: 40.20075 Å^3
• 极化表面积: 64.26 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: 1.26
• LOG S: -2.88
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3