N-{2-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-oxoethyl}-2-methylpropanamide

• ChemBase编号: 668464
• 分子式: C19H29N5O4
• 平均质量: 391.46466
• 单一同位素质量: 391.22195443
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CNC(=O)C(C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CNC(=O)C(C)C)nc[nH]2
• InChI: InChI=1S/C19H29N5O4/c1-13(2)18(27)20-10-15(25)23-8-5-19(6-9-23)17-14(21-12-22-17)4-7-24(19)16(26)11-28-3/h12-13H,4-11H2,1-3H3,(H,20,27)(H,21,22)
• InChIKey: LLVCFZOXMQOKNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2107115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1728475
• LogD (pH = 7.4): -1.7304033
• Log P: -1.7183081
• 摩尔折射率: 102.8224 cm^3
• 极化性: 39.551468 Å^3
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.92
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 5