1-{[(1s,4s)-4-aminocyclohexyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 504233
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H28N4O/c20-15-7-5-14(6-8-15)13-23-11-9-19(10-12-23)18(24)21-16-3-1-2-4-17(16)22-19/h1-4,14-15,22H,5-13,20H2,(H,21,24)/t14-,15+
• InChIKey: MOUMEBSPSXYCMX-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1s,4s)-4-aminocyclohexyl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{[(1s,4s)-4-aminocyclohexyl]methyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(cis-4-aminocyclohexyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.975277
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.1827083
• LogD (pH = 7.4): -3.721421
• Log P: 1.2606995
• 摩尔折射率: 99.1186 cm^3
• 极化性: 37.47441 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.91
• LOG S: -3.23
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2