(3aR,7aS)-5-methyl-2-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 726389
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: N1(C[C@H]2[C@@H](C1)CC=C(C2)C)Cc1cc(CN2CCOCC2)ccc1
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H30N2O/c1-17-5-6-20-15-23(16-21(20)11-17)14-19-4-2-3-18(12-19)13-22-7-9-24-10-8-22/h2-5,12,20-21H,6-11,13-16H2,1H3/t20-,21+/m1/s1
• InChIKey: HRUQUFPIHRGJLT-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-[3-(4-morpholinylmethyl)benzyl]-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): -1.4817674
• LogD (pH = 7.4): 0.34223437
• Log P: 3.080133
• 摩尔折射率: 101.5005 cm^3
• 极化性: 39.30248 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.14
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4