[(1R,3S,3aS,6aR)-3-{4-[(dimethylamino)methyl]thiophen-2-yl}-5-methyl-1-(2-methylpropyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 378547
• 分子式: C19H33N3OS
• 平均质量: 351.54982
• 单一同位素质量: 351.23443369
• SMILES: [C@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1scc(c1)CN(C)C)(CC(C)C)CO
• Canonical SMILES: OC[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1scc(c1)CN(C)C
• InChI: InChI=1S/C19H33N3OS/c1-13(2)7-19(12-23)16-10-22(5)9-15(16)18(20-19)17-6-14(11-24-17)8-21(3)4/h6,11,13,15-16,18,20,23H,7-10,12H2,1-5H3/t15-,16+,18+,19+/m1/s1
• InChIKey: GIWHVKVZVDPOTM-NEPXVJNWSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3S,3aS,6aR)-3-{4-[(dimethylamino)methyl]thiophen-2-yl}-5-methyl-1-(2-methylpropyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3S,3aS,6aR)-3-{4-[(dimethylamino)methyl]thiophen-2-yl}-5-methyl-1-(2-methylpropyl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: ((1R*,3S*,3aS*,6aR*)-3-{4-[(dimethylamino)methyl]-2-thienyl}-1-isobutyl-5-methyloctahydropyrrolo[3,4-c]pyrrol-1-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.765136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.681403
• LogD (pH = 7.4): -1.861162
• Log P: 1.9228147
• 摩尔折射率: 102.2926 cm^3
• 极化性: 40.340275 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.69
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 6