(3aR,7aS)-2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 709101
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c2cc(C(=O)N3C[C@H]4[C@@H](C3)CC=C(C4)C)no2)c(n(nc1)C)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C18H22N4O2/c1-11-4-5-13-9-22(10-14(13)6-11)18(23)16-7-17(24-20-16)15-8-19-21(3)12(15)2/h4,7-8,13-14H,5-6,9-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: LCTPOCIAWGEPDM-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6587883
• LogD (pH = 7.4): 1.6588749
• Log P: 1.658876
• 摩尔折射率: 104.3492 cm^3
• 极化性: 35.32752 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.53
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2