2-methoxy-1-[1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 704149
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)Cc1cnccc1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cccnc1)nc[nH]2
• InChI: InChI=1S/C19H25N5O2/c1-26-13-17(25)24-8-4-16-18(22-14-21-16)19(24)5-9-23(10-6-19)12-15-3-2-7-20-11-15/h2-3,7,11,14H,4-6,8-10,12-13H2,1H3,(H,21,22)
• InChIKey: RGDBBAFDOWXFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(pyridin-3-ylmethyl)-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'-(pyridin-3-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.128103
• LogD (pH = 7.4): -1.1780112
• Log P: -0.5766406
• 摩尔折射率: 99.002 cm^3
• 极化性: 38.065235 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -1.3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4