2-(2-methyl-1H-imidazol-1-yl)-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 857021
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)C(n1c(ncc1)C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(n1ccnc1C)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-4-17(27)26-9-5-16-18(23-13-22-16)20(26)6-10-24(11-7-20)19(28)14(2)25-12-8-21-15(25)3/h8,12-14H,4-7,9-11H2,1-3H3,(H,22,23)
• InChIKey: CYVOWKTXXAHJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 2-(2-methylimidazol-1-yl)-1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9643523
• LogD (pH = 7.4): -0.7315598
• Log P: -0.5102797
• 摩尔折射率: 105.276 cm^3
• 极化性: 40.24091 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.42
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3