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

• ChemBase编号: 674480
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: N1(C(=O)c2c(c3ccccc3)ccnc2C)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C22H24N2O/c1-15-8-9-18-13-24(14-19(18)12-15)22(25)21-16(2)23-11-10-20(21)17-6-4-3-5-7-17/h3-8,10-11,18-19H,9,12-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: ZVAGFKNCRDCODN-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1689646
• LogD (pH = 7.4): 3.2732348
• Log P: 3.2747555
• 摩尔折射率: 101.7832 cm^3
• 极化性: 39.9132 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.69
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2