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

• ChemBase编号: 732356
• 分子式: C20H29N5O4
• 平均质量: 403.47536
• 单一同位素质量: 403.22195443
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CCN1C(=O)CCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCN1CCCC1=O)nc[nH]2
• InChI: InChI=1S/C20H29N5O4/c1-29-13-18(28)25-10-4-15-19(22-14-21-15)20(25)6-11-24(12-7-20)17(27)5-9-23-8-2-3-16(23)26/h14H,2-13H2,1H3,(H,21,22)
• InChIKey: HYHIIZYSTXIXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 1-{3-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-3-oxopropyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.728678
• LogD (pH = 7.4): -2.286232
• Log P: -2.2741385
• 摩尔折射率: 106.1124 cm^3
• 极化性: 40.667717 Å^3
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.62
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 5