3-{1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-ylmethyl}-4H-chromen-4-one

• ChemBase编号: 429780
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1C2(c3c([nH]cn3)CC1)CCCCC2
• Canonical SMILES: O=c1c(coc2c1cccc2)CN1CCc2c(C31CCCCC3)nc[nH]2
• InChI: InChI=1S/C21H23N3O2/c25-19-15(13-26-18-7-3-2-6-16(18)19)12-24-11-8-17-20(23-14-22-17)21(24)9-4-1-5-10-21/h2-3,6-7,13-14H,1,4-5,8-12H2,(H,22,23)
• InChIKey: XXIJPXUBVMBNCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-ylmethyl}-4H-chromen-4-one
• IUPAC传统名: 3-{6',7'-dihydro-1'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-ylmethyl}chromen-4-one
• 别名: 3-(6',7'-dihydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridin]-5'(1'H)-ylmethyl)-4H-chromen-4-one

理论计算性质

Provided by Chembridge

• LOG S: -3.18
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 2.86

JChem

• 摩尔折射率: 100.5434 cm^3
• 极化性: 38.578068 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.956346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7200136
• LogD (pH = 7.4): 2.8374434
• Log P: 2.9390872