1-(1'-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethan-1-one

• ChemBase编号: 589671
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CSCC1CC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CSCC1CC1)nc[nH]2
• InChI: InChI=1S/C19H28N4O3S/c1-26-10-16(24)23-7-4-15-18(21-13-20-15)19(23)5-8-22(9-6-19)17(25)12-27-11-14-2-3-14/h13-14H,2-12H2,1H3,(H,20,21)
• InChIKey: GDXHYFLJLFMIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(1'-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethanone
• 别名: 1'-{[(cyclopropylmethyl)thio]acetyl}-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0207124
• LogD (pH = 7.4): -0.5782666
• Log P: -0.566173
• 摩尔折射率: 105.2889 cm^3
• 极化性: 40.63471 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.81
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6