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

• ChemBase编号: 690391
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C18H23ClN4O/c1-11-4-5-13-8-23(9-14(13)6-11)10-15-17(20-22(3)18(15)19)16-7-12(2)24-21-16/h4,7,13-14H,5-6,8-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: OQIUQIJXGORTML-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-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): -0.028399248
• LogD (pH = 7.4): 1.6303059
• Log P: 3.087185
• 摩尔折射率: 108.5765 cm^3
• 极化性: 37.75571 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.23
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3