2-(azepan-1-yl)-1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 460809
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CN1CCCCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CN1CCCCCC1
• InChI: InChI=1S/C22H33N5O2/c28-19(15-25-10-3-1-2-4-11-25)26-13-8-22(9-14-26)20-18(23-16-24-20)7-12-27(22)21(29)17-5-6-17/h16-17H,1-15H2,(H,23,24)
• InChIKey: WORLTNYMOKUTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-(azepan-1-ylacetyl)-5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9843922
• LogD (pH = 7.4): -0.779869
• Log P: 0.28380406
• 摩尔折射率: 111.9353 cm^3
• 极化性: 43.16787 Å^3
• 极化表面积: 72.54 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: 1.62
• LOG S: -3.5
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3