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

• ChemBase编号: 477419
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(Cc2c(c(ccn2)OC)OC)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: COc1c(nccc1OC)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C17H24N2O2/c1-12-4-5-13-9-19(10-14(13)8-12)11-15-17(21-3)16(20-2)6-7-18-15/h4,6-7,13-14H,5,8-11H2,1-3H3/t13-,14+/m1/s1
• InChIKey: PYXSTDHWZGDYOY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[(3,4-dimethoxypyridin-2-yl)methyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[(3,4-dimethoxypyridin-2-yl)methyl]-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[(3,4-dimethoxy-2-pyridinyl)methyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5147692
• LogD (pH = 7.4): 1.2368215
• Log P: 1.9056937
• 摩尔折射率: 84.1306 cm^3
• 极化性: 32.70643 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.93
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4