(2-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]phenoxy}ethyl)dimethylamine

• ChemBase编号: 457803
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(C[C@H]2[C@@H](C1)CC=CC2)Cc1ccc(cc1)OCCN(C)C
• Canonical SMILES: CN(CCOc1ccc(cc1)CN1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C19H28N2O/c1-20(2)11-12-22-19-9-7-16(8-10-19)13-21-14-17-5-3-4-6-18(17)15-21/h3-4,7-10,17-18H,5-6,11-15H2,1-2H3/t17-,18+
• InChIKey: UNOXXQXDQAILNJ-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]phenoxy}ethyl)dimethylamine
• IUPAC传统名: (2-{4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl]phenoxy}ethyl)dimethylamine
• 别名: (2-{4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]phenoxy}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5433378
• LogD (pH = 7.4): -0.8728897
• Log P: 2.9748487
• 摩尔折射率: 94.0836 cm^3
• 极化性: 36.336327 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.14
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6