2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-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: 355805
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C23H30N4O2/c28-20(13-18-12-15-1-2-17(18)11-15)26-9-6-23(7-10-26)21-19(24-14-25-21)5-8-27(23)22(29)16-3-4-16/h1-2,14-18H,3-13H2,(H,24,25)/t15-,17+,18+/m1/s1
• InChIKey: BDPGGYHVANKRIM-NJAFHUGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-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-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-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: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24874172
• LogD (pH = 7.4): 0.69120216
• Log P: 0.7032965
• 摩尔折射率: 111.3512 cm^3
• 极化性: 42.510017 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.67
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3