1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 527562
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)[C@@H]1NCc3c(C1)cccc3)CC2
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H24N4O2/c27-20(19-13-15-5-1-2-6-16(15)14-23-19)26-11-9-22(10-12-26)21(28)24-17-7-3-4-8-18(17)25-22/h1-8,19,23,25H,9-14H2,(H,24,28)/t19-/m1/s1
• InChIKey: PGEMRGUXYZVFLP-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973734
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9930149
• LogD (pH = 7.4): 0.73199064
• Log P: 1.3516794
• 摩尔折射率: 110.1196 cm^3
• 极化性: 41.217804 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 1.71
• LOG S: -3.4
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 1