1'-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 723856
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H28N4O2/c27-20(15-3-4-15)26-8-5-18-19(24-13-23-18)22(26)6-9-25(10-7-22)21(28)17-12-14-1-2-16(17)11-14/h1-2,13-17H,3-12H2,(H,23,24)/t14-,16+,17-/m1/s1
• InChIKey: QAIYRVHZRDHDAW-HYVNUMGLSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.060139164
• LogD (pH = 7.4): 0.50260067
• Log P: 0.514695
• 摩尔折射率: 106.7761 cm^3
• 极化性: 40.671867 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.41
• LOG S: -3.18
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2