2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-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: 508634
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CN1[C@@H]3C[C@H](C1)CC3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H31N5O2/c28-19(13-26-12-15-1-4-17(26)11-15)25-9-6-22(7-10-25)20-18(23-14-24-20)5-8-27(22)21(29)16-2-3-16/h14-17H,1-13H2,(H,23,24)/t15-,17+/m1/s1
• InChIKey: SYVUOIZMQAEWHW-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-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,4R)-2-azabicyclo[2.2.1]heptan-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*,4R*)-2-azabicyclo[2.2.1]hept-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: 12.350011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4001532
• LogD (pH = 7.4): -1.187179
• Log P: -0.20955758
• 摩尔折射率: 109.7445 cm^3
• 极化性: 42.445198 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: 0.91
• LOG S: -2.88
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3