(3aR,7aS)-5-methyl-2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 495588
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H21N3O/c1-12-2-3-13-9-20(10-14(13)8-12)11-15-4-5-17(21-15)16-6-7-18-19-16/h2,4-7,13-14H,3,8-11H2,1H3,(H,18,19)/t13-,14+/m1/s1
• InChIKey: RRLMTQPPCZUDDR-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207458
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.76502466
• LogD (pH = 7.4): 0.28949553
• Log P: 2.6747441
• 摩尔折射率: 84.6033 cm^3
• 极化性: 33.22729 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.14
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3