[(1R,3S,3aS,6aR)-5-benzyl-3-(1-methyl-1H-imidazol-5-yl)-1-(2-methylpropyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 715591
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: [C@@H]1(N[C@@]([C@@H]2[C@H]1CN(C2)Cc1ccccc1)(CC(C)C)CO)c1n(cnc1)C
• Canonical SMILES: OC[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1CN(C2)Cc1ccccc1)c1cncn1C
• InChI: InChI=1S/C22H32N4O/c1-16(2)9-22(14-27)19-13-26(11-17-7-5-4-6-8-17)12-18(19)21(24-22)20-10-23-15-25(20)3/h4-8,10,15-16,18-19,21,24,27H,9,11-14H2,1-3H3/t18-,19+,21+,22+/m1/s1
• InChIKey: ZTZWTECXCPSONW-WAGURGNTSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-5-benzyl-3-(1-methyl-1H-imidazol-5-yl)-1-(2-methylpropyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-5-benzyl-3-(3-methylimidazol-4-yl)-1-(2-methylpropyl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1R*,3S*,3aS*,6aR*)-5-benzyl-1-isobutyl-3-(1-methyl-1H-imidazol-5-yl)octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• LogD (pH = 7.4): -1.0788668
• Log P: 1.8182168
• 摩尔折射率: 109.2016 cm^3
• 极化性: 42.81836 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.764946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5132062

Provided by Chembridge

• Log P: 2.51
• LOG S: -3.02
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2