3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-methyl-4-phenylpyridine

• ChemBase编号: 536158
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(C(=O)c2c(c3ccccc3)ccnc2C)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C20H23N3O/c1-14-19(17(8-10-21-14)15-6-4-3-5-7-15)20(24)23-12-16-9-11-22(2)18(16)13-23/h3-8,10,16,18H,9,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: QBLUXBANLMQKKV-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-methyl-4-phenylpyridine
• IUPAC传统名: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-methyl-4-phenylpyridine
• 别名: (3aS,6aS)-1-methyl-5-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1396891
• LogD (pH = 7.4): 0.678048
• Log P: 1.8047984
• 摩尔折射率: 95.7711 cm^3
• 极化性: 37.974575 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.66
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2