2-methoxy-1-(1'-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one

• ChemBase编号: 348798
• 分子式: C19H31N5O4
• 平均质量: 393.48054
• 单一同位素质量: 393.2376045
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CN(CCOC)C)CC2
• Canonical SMILES: COCCN(CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)COC)C
• InChI: InChI=1S/C19H31N5O4/c1-22(10-11-27-2)12-16(25)23-8-5-19(6-9-23)18-15(20-14-21-18)4-7-24(19)17(26)13-28-3/h14H,4-13H2,1-3H3,(H,20,21)
• InChIKey: RNORBYPMVJALRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(1'-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(1'-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• 别名: 2-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 12.349957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1782265
• LogD (pH = 7.4): -2.2404659
• Log P: -2.012024
• 摩尔折射率: 105.29 cm^3
• 极化性: 40.536316 Å^3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.35
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7