[(1S,3S,3aS,6aR)-3-{3-[(dimethylamino)methyl]phenyl}-5-methyl-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 849815
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1CN(C2)C)c1cc(CN(C)C)ccc1)(c1ccccc1)CO
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cccc(c1)CN(C)C)c1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-25(2)13-17-8-7-9-18(12-17)22-20-14-26(3)15-21(20)23(16-27,24-22)19-10-5-4-6-11-19/h4-12,20-22,24,27H,13-16H2,1-3H3/t20-,21+,22-,23-/m1/s1
• InChIKey: TXVFCUPUABZPNE-KAOXLYBCSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,3S,3aS,6aR)-3-{3-[(dimethylamino)methyl]phenyl}-5-methyl-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1S,3S,3aS,6aR)-3-{3-[(dimethylamino)methyl]phenyl}-5-methyl-1-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: ((1S*,3S*,3aS*,6aR*)-3-{3-[(dimethylamino)methyl]phenyl}-5-methyl-1-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.671228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.1770906
• LogD (pH = 7.4): -2.1626732
• Log P: 2.1234884
• 摩尔折射率: 111.5931 cm^3
• 极化性: 43.963856 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.74
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 5