(2S)-2-amino-2-cyclohexyl-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one

• ChemBase编号: 572876
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@H](C1CCCCC1)N)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@H](C1CCCCC1)N)nc[nH]2
• InChI: InChI=1S/C21H33N5O3/c1-29-13-17(27)26-10-7-16-19(24-14-23-16)21(26)8-11-25(12-9-21)20(28)18(22)15-5-3-2-4-6-15/h14-15,18H,2-13,22H2,1H3,(H,23,24)/t18-/m0/s1
• InChIKey: GXUGWWKRTSPOPC-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-2-cyclohexyl-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one
• IUPAC传统名: (2S)-2-amino-2-cyclohexyl-1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone
• 别名: (1S)-1-cyclohexyl-2-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 12.350015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6198473
• LogD (pH = 7.4): -1.5863029
• Log P: -0.45443726
• 摩尔折射率: 109.6675 cm^3
• 极化性: 42.764744 Å^3
• 极化表面积: 104.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -3.0
• 极化表面积: 104.55 Å^2
• 可自由旋转的化学键: 4