5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 777051
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C19H21N3O2/c1-13-7-8-14-11-21(12-15(14)9-13)19(24)17-10-18(23)22(20-17)16-5-3-2-4-6-16/h2-7,10,14-15,20H,8-9,11-12H2,1H3/t14-,15+/m1/s1
• InChIKey: BLRQHSKQTFBGLM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-phenyl-1H-pyrazol-3-one
• 别名: 5-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.0140524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2495632
• LogD (pH = 7.4): 0.58808684
• Log P: 1.7854352
• 摩尔折射率: 104.5194 cm^3
• 极化性: 35.13709 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.72
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 2