(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 308552
• 分子式: C9H15N
• 平均质量: 137.2221
• 单一同位素质量: 137.12044949
• SMILES: N1C[C@@H]2CC(=CC[C@@H]2C1)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CNC2
• InChI: InChI=1S/C9H15N/c1-7-2-3-8-5-10-6-9(8)4-7/h2,8-10H,3-6H2,1H3/t8-,9+/m1/s1
• InChIKey: OVBKKDSRBCCWSP-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• 别名: cis-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

登记号

• CAS号: 21764-64-7
• MDL号: MFCD12198447

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.9917221
• LogD (pH = 7.4): -1.9482225
• Log P: 1.2497157
• 摩尔折射率: 43.976 cm^3
• 极化性: 17.164604 Å^3
• 极化表面积: 12.03 Å^2