1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 533503
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(CC(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)[C@@H](CCC[C@@H]1C)C
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C21H30N4O2/c1-15-6-5-7-16(2)25(15)14-19(26)24-12-10-21(11-13-24)20(27)22-17-8-3-4-9-18(17)23-21/h3-4,8-9,15-16,23H,5-7,10-14H2,1-2H3,(H,22,27)/t15-,16+
• InChIKey: AHQMLFHREANENY-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-{[(2R*,6S*)-2,6-dimethyl-1-piperidinyl]acetyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.867622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4305761
• LogD (pH = 7.4): 0.32128626
• Log P: 1.4419256
• 摩尔折射率: 108.7264 cm^3
• 极化性: 40.838017 Å^3
• 极化表面积: 64.68 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: 2.94
• LOG S: -4.41
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2