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

• ChemBase编号: 545199
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)[C@H](c1ccccc1)N)CC2
• Canonical SMILES: O=C([C@H](c1ccccc1)N)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H27N5O2/c23-18(15-4-2-1-3-5-15)21(29)26-12-9-22(10-13-26)19-17(24-14-25-19)8-11-27(22)20(28)16-6-7-16/h1-5,14,16,18H,6-13,23H2,(H,24,25)/t18-/m0/s1
• InChIKey: VYIZXFOOUDHADL-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenylethan-1-one
• IUPAC传统名: (2S)-2-amino-1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenylethanone
• 别名: (1S)-2-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxo-1-phenylethanamine

理论计算性质

JChem

• Acid pKa: 12.349981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5156138
• LogD (pH = 7.4): -0.3995177
• Log P: 0.10967035
• 摩尔折射率: 109.4809 cm^3
• 极化性: 42.43047 Å^3
• 极化表面积: 95.32 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: 2
• Log P: 0.96
• LOG S: -2.89
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3