2-(2,3-dihydro-1H-isoindol-2-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 405176
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CN1Cc3c(C1)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CN1Cc3c(C1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H29N5O/c1-2-27-10-7-19-21(24-16-23-19)22(27)8-11-26(12-9-22)20(28)15-25-13-17-5-3-4-6-18(17)14-25/h3-6,16H,2,7-15H2,1H3,(H,23,24)
• InChIKey: ZODMBWCSJWQWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindol-2-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(1,3-dihydroisoindol-2-yl)-1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-(1,3-dihydro-2H-isoindol-2-ylacetyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2841315
• LogD (pH = 7.4): 0.2535219
• Log P: 0.8146871
• 摩尔折射率: 111.4377 cm^3
• 极化性: 42.66443 Å^3
• 极化表面积: 55.47 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: 2.02
• LOG S: -3.69
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3