N-[(2S)-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide

• ChemBase编号: 741826
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@@H](NC(=O)C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H](NC(=O)C)C)nc[nH]2
• InChI: InChI=1S/C18H27N5O4/c1-12(21-13(2)24)17(26)22-8-5-18(6-9-22)16-14(19-11-20-16)4-7-23(18)15(25)10-27-3/h11-12H,4-10H2,1-3H3,(H,19,20)(H,21,24)/t12-/m0/s1
• InChIKey: SSRFOVSPRUQEMZ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide
• 别名: N-{(1S)-2-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-1-methyl-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.147339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8476055
• LogD (pH = 7.4): -2.405162
• Log P: -2.393066
• 摩尔折射率: 98.1149 cm^3
• 极化性: 37.72242 Å^3
• 极化表面积: 107.63 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: -1.05
• LOG S: -2.37
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 4