1-(cyclopropylmethyl)-1',5',6',7'-tetrahydrospiro[azepane-4,4'-imidazo[4,5-c]pyridine]-7-one

• ChemBase编号: 534527
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CC3)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C15H22N4O/c20-13-3-5-15(6-8-19(13)9-11-1-2-11)14-12(4-7-18-15)16-10-17-14/h10-11,18H,1-9H2,(H,16,17)
• InChIKey: ILNDORIBRBOKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-1',5',6',7'-tetrahydrospiro[azepane-4,4'-imidazo[4,5-c]pyridine]-7-one
• IUPAC传统名: 1-(cyclopropylmethyl)-1',5',6',7'-tetrahydrospiro[azepane-4,4'-imidazo[4,5-c]pyridine]-7-one
• 别名: 1-(cyclopropylmethyl)-1',5',6',7'-tetrahydro-7H-spiro[azepane-4,4'-imidazo[4,5-c]pyridin]-7-one

理论计算性质

JChem

• Acid pKa: 12.960618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7256548
• LogD (pH = 7.4): -1.1732489
• Log P: -0.17322227
• 摩尔折射率: 76.7391 cm^3
• 极化性: 29.712864 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.11
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2