1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 694368
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C[C@H]1[C@@H]3N(CCC1)CCCC3)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H32N4O/c27-21-22(24-19-8-2-1-7-18(19)23-21)10-14-25(15-11-22)16-17-6-5-13-26-12-4-3-9-20(17)26/h1-2,7-8,17,20,24H,3-6,9-16H2,(H,23,27)/t17-,20+/m0/s1
• InChIKey: JCUPKYQGSFDRGI-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.868811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.817362
• LogD (pH = 7.4): -1.1493161
• Log P: 2.0791135
• 摩尔折射率: 112.0291 cm^3
• 极化性: 42.272903 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 3.32
• LOG S: -4.72
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 2