1-[(1R,9aR)-octahydro-1H-quinolizine-1-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 655407
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: [C@H]1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H30N4O2/c27-20(16-6-5-13-25-12-4-3-9-19(16)25)26-14-10-22(11-15-26)21(28)23-17-7-1-2-8-18(17)24-22/h1-2,7-8,16,19,24H,3-6,9-15H2,(H,23,28)/t16-,19-/m1/s1
• InChIKey: JPFLORBMKWOMJO-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8676605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7718847
• LogD (pH = 7.4): -0.16983691
• Log P: 1.4195775
• 摩尔折射率: 111.7023 cm^3
• 极化性: 41.951847 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.16
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 1