4-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 703231
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: c1(cn(c(c1)C#N)CC)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: N#Cc1cc(cn1CC)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C17H23N3/c1-3-20-10-14(7-17(20)8-18)9-19-11-15-5-4-13(2)6-16(15)12-19/h4,7,10,15-16H,3,5-6,9,11-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: IURVCCRAJRIDCM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5826085
• LogD (pH = 7.4): 0.72840244
• Log P: 2.7937021
• 摩尔折射率: 83.8865 cm^3
• 极化性: 31.72989 Å^3
• 极化表面积: 31.96 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: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.1
• 极化表面积: 31.96 Å^2
• 可自由旋转的化学键: 3